5-chloro-1-[[4-[[4-[(2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one

C26H22ClFN6O2 — CID 118482512

IUPAC5-chloro-1-[[4-[[4-[(2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one
SMILESCOc1cccc(CNc2ncnc3nn(Cc4ccc(Cn5cc(Cl)ccc5=O)cc4)cc23)c1F
InChIInChI=1S/C26H22ClFN6O2/c1-36-22-4-2-3-19(24(22)28)11-29-25-21-15-34(32-26(21)31-16-30-25)13-18-7-5-17(6-8-18)12-33-14-20(27)9-10-23(33)35/h2-10,14-16H,11-13H2,1H3,(H,29,30,31,32)
InChIKeyIPAPQIXDYGBXMN-UHFFFAOYSA-N
MW504.95 g/mol
LogP4.50
Rot. Bonds8

About 5-chloro-1-[[4-[[4-[(2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one

5-chloro-1-[[4-[[4-[(2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one (PubChem CID 118482512) has the molecular formula C26H22ClFN6O2 and a molecular weight of 504.95 g/mol. Its IUPAC name is 5-chloro-1-[[4-[[4-[(2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name5-chloro-1-[[4-[[4-[(2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one
PubChem CID118482512
Molecular FormulaC26H22ClFN6O2
Molecular Weight504.95 g/mol
Exact Mass504.15
IUPAC Name5-chloro-1-[[4-[[4-[(2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one
SMILESCOc1cccc(CNc2ncnc3nn(Cc4ccc(Cn5cc(Cl)ccc5=O)cc4)cc23)c1F
InChIInChI=1S/C26H22ClFN6O2/c1-36-22-4-2-3-19(24(22)28)11-29-25-21-15-34(32-26(21)31-16-30-25)13-18-7-5-17(6-8-18)12-33-14-20(27)9-10-23(33)35/h2-10,14-16H,11-13H2,1H3,(H,29,30,31,32)
InChIKeyIPAPQIXDYGBXMN-UHFFFAOYSA-N
XLogP4.50
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.95
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-chloro-1-[[4-[[4-[(2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one with MolForge

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Related Compounds

3-fluoro-4-methoxy-2-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile
CID 118482220
N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118482100
1-[[4-[[4-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one
CID 118481982
N-[(4-chloro-3-methoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118482344
N-[(6-cyclopropyl-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118482114
N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-morpholin-4-yl-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118482457
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(4-fluoro-2-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118482573
N-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-(methylamino)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 121365110
4-chloro-2-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104791665
N-[[3-(aminomethyl)phenyl]methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118482532
1-[[4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(methoxymethyl)-N-[(4-methoxy-3-methyl-2-pyridinyl)methyl]pyrazole-4-carboxamide
CID 142600896
2-[[[2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methylbenzonitrile
CID 118488990

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[[4-[[4-[(2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one?
The IUPAC name of 5-chloro-1-[[4-[[4-[(2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one (CID 118482512) is 5-chloro-1-[[4-[[4-[(2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one.
What is the SMILES notation for 5-chloro-1-[[4-[[4-[(2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one?
The canonical SMILES for 5-chloro-1-[[4-[[4-[(2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one is COc1cccc(CNc2ncnc3nn(Cc4ccc(Cn5cc(Cl)ccc5=O)cc4)cc23)c1F.
What is the InChIKey of 5-chloro-1-[[4-[[4-[(2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one?
The InChIKey is IPAPQIXDYGBXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN6O2/c1-36-22-4-2-3-19(24(22)28)11-29-25-21-15-34(32-26(21)31-16-30-25)13-18-7-5-17(6-8-18)12-33-14-20(27)9-10-23(33)35/h2-10,14-16H,11-13H2,1H3,(H,29,30,31,32).
What are the key properties of 5-chloro-1-[[4-[[4-[(2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one?
5-chloro-1-[[4-[[4-[(2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one has a molecular weight of 504.95 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[[4-[[4-[(2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 118482512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).