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PF-3644022 50mg

CAT: 0628-A11282-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A11282-50Size:50 mg
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CAS Number
1276121-88-0

Chemical Information

PF-3644022
CAS Number1276121-88-0
PubChem CID44631903
IUPAC Name(15R)-15-methyl-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
Molecular FormulaC21H18N4OS
Molecular Weight374.5
XLogP4
Topological Polar Surface Area95.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count27
Formal Charge0
Complexity574
SMILES
C[C@@H]1CNC2=C(C(=O)N1)SC3=C2C4=C(C=C3)N=C(C=C4)C5=CN=C(C=C5)C
InChI
InChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1
InChIKey
CMWRPDHVGMHLSZ-GFCCVEGCSA-N
Chemical Structure
2D Structure
2D structure of PF-3644022
CAS: 1276121-88-0
CID: 44631903
Formula: C21H18N4OS
MW: 374.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight374.5
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass374.12013238
Monoisotopic Mass374.12013238
Topological Polar Surface Area95.2 Ų
Heavy Atom Count27
Formal Charge0
Complexity574
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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B5549-10PF-3644022
BBC12188-01PF 3644022
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M36412-01PF-17
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