4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one

C25H26F4N4O2 — CID 138750799

IUPAC4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)[C@@H]3CCCO3)c2F)c2cn(C3(C)CC3)c(=O)c(F)c2n1
InChIInChI=1S/C25H26F4N4O2/c1-13(15-6-4-7-17(19(15)26)25(28,29)18-8-5-11-35-18)30-22-16-12-33(24(3)9-10-24)23(34)20(27)21(16)31-14(2)32-22/h4,6-7,12-13,18H,5,8-11H2,1-3H3,(H,30,31,32)/t13-,18+/m1/s1
InChIKeyIPMGDODXDXGTOU-ACJLOTCBSA-N
MW490.50 g/mol
LogP5.33
Rot. Bonds6

About 4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750799) has the molecular formula C25H26F4N4O2 and a molecular weight of 490.50 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
PubChem CID138750799
Molecular FormulaC25H26F4N4O2
Molecular Weight490.50 g/mol
Exact Mass490.20
IUPAC Name4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)[C@@H]3CCCO3)c2F)c2cn(C3(C)CC3)c(=O)c(F)c2n1
InChIInChI=1S/C25H26F4N4O2/c1-13(15-6-4-7-17(19(15)26)25(28,29)18-8-5-11-35-18)30-22-16-12-33(24(3)9-10-24)23(34)20(27)21(16)31-14(2)32-22/h4,6-7,12-13,18H,5,8-11H2,1-3H3,(H,30,31,32)/t13-,18+/m1/s1
InChIKeyIPMGDODXDXGTOU-ACJLOTCBSA-N
XLogP5.33
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.50
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one with MolForge

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Related Compounds

US10829487, Example I-61
CID 138750556
US10829487, Example I-130
CID 138751034
US10829487, Example I-40
CID 138750522
US10829487, Example I-36
CID 138750559
US10829487, Example I-97
CID 138750561
US10829487, Example I-32
CID 138750566
US10829487, Example I-100
CID 138750567
US10829487, Example I-10
CID 138750568
US10829487, Example I-72
CID 138750571
US10829487, Example I-38
CID 138750572
US10829487, Example I-52
CID 138750573
US10829487, Example I-87
CID 138750586

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one (CID 138750799) is 4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)(F)[C@@H]3CCCO3)c2F)c2cn(C3(C)CC3)c(=O)c(F)c2n1.
What is the InChIKey of 4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is IPMGDODXDXGTOU-ACJLOTCBSA-N. The full InChI is InChI=1S/C25H26F4N4O2/c1-13(15-6-4-7-17(19(15)26)25(28,29)18-8-5-11-35-18)30-22-16-12-33(24(3)9-10-24)23(34)20(27)21(16)31-14(2)32-22/h4,6-7,12-13,18H,5,8-11H2,1-3H3,(H,30,31,32)/t13-,18+/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 490.50 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).