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AZD3147

CAT: 0926-BUB81002-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-BUB81002-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1101810-02-9
MDL Number
MFCD28411426
Smiles
CC1COCCN1C2=NC (=NC (=C2) C3 (CC3) S (=O) (=O) C4CC4) C5=CC=C (C=C5) NC (=S) NCCO
Molecular Formula
C24H31N5O4S2
Molecular Weight
517.7 g/mol
Controlled
No

Chemical Information

1-[4-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea
CAS Number1101810-02-9
PubChem CID25168990
IUPAC Name1-[4-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea
Molecular FormulaC24H31N5O4S2
Molecular Weight517.7
XLogP1.4
Topological Polar Surface Area157
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count35
Formal Charge0
Complexity852
SMILES
C[C@H]1COCCN1C2=NC(=NC(=C2)C3(CC3)S(=O)(=O)C4CC4)C5=CC=C(C=C5)NC(=S)NCCO
InChI
InChI=1S/C24H31N5O4S2/c1-16-15-33-13-11-29(16)21-14-20(24(8-9-24)35(31,32)19-6-7-19)27-22(28-21)17-2-4-18(5-3-17)26-23(34)25-10-12-30/h2-5,14,16,19,30H,6-13,15H2,1H3,(H2,25,26,34)/t16-/m0/s1
InChIKey
JWGVUDPAMQEIJU-INIZCTEOSA-N
Chemical Structure
2D Structure
2D structure of 1-[4-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea
CAS: 1101810-02-9
CID: 25168990
Formula: C24H31N5O4S2
MW: 517.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight517.7
XLogP31.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass517.18174683
Monoisotopic Mass517.18174683
Topological Polar Surface Area157 Ų
Heavy Atom Count35
Formal Charge0
Complexity852
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
BA8713-1AZD3147

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