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PF 06651600 malonate

CAT: 0926-FM157339-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FM157339-01Size:10 mg
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CAS Number
2140301-97-7
Synonyms
1-[ (2S,5R) -2-Methyl-5- (7H-pyrrolo[2,3-d]pyrimidin-4-ylamino) -1-piperidinyl]-2-propen-1-one malonate
MDL Number
MFCD30343868
Smiles
C[C@H]1CC[C@H] (CN1C (=O) C=C) NC2=NC=NC3=C2C=CN3.C (C (=O) O) C (=O) O
Molecular Formula
C15H19N5O·C3H4O4
Molecular Weight
389.41 g/mol
Controlled
No

Chemical Information

PF-06651600 malonate
CAS Number2140301-97-7
PubChem CID124203830
IUPAC Name1-[(2S,5R)-2-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one;propanedioic acid
Molecular FormulaC18H23N5O5
Molecular Weight389.4
Topological Polar Surface Area149
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity485
SMILES
C[C@H]1CC[C@H](CN1C(=O)C=C)NC2=NC=NC3=C2C=CN3.C(C(=O)O)C(=O)O
InChI
InChI=1S/C15H19N5O.C3H4O4/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15;4-2(5)1-3(6)7/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19);1H2,(H,4,5)(H,6,7)/t10-,11+;/m0./s1
InChIKey
QMPMPSGDPRHZCG-VZXYPILPSA-N
Chemical Structure
2D Structure
2D structure of PF-06651600 malonate
CAS: 2140301-97-7
CID: 124203830
Formula: C18H23N5O5
MW: 389.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight389.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass389.16991885
Monoisotopic Mass389.16991885
Topological Polar Surface Area149 Ų
Heavy Atom Count28
Formal Charge0
Complexity485
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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