6-(difluoromethoxy)-8-[(1R,2S)-2-methylcyclopentyl]-2-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C25H28F2N6O3 — CID 167214439

IUPAC6-(difluoromethoxy)-8-[(1R,2S)-2-methylcyclopentyl]-2-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@H]1CCC[C@H]1n1c(=O)c(OC(F)F)cc2cnc(Nc3ccc(N4CCN(C)CC4=O)cc3)nc21
InChIInChI=1S/C25H28F2N6O3/c1-15-4-3-5-19(15)33-22-16(12-20(23(33)35)36-24(26)27)13-28-25(30-22)29-17-6-8-18(9-7-17)32-11-10-31(2)14-21(32)34/h6-9,12-13,15,19,24H,3-5,10-11,14H2,1-2H3,(H,28,29,30)/t15-,19+/m0/s1
InChIKeyCGGKZGNEOPWAQQ-HNAYVOBHSA-N
MW498.53 g/mol
LogP3.78
Rot. Bonds6

About 6-(difluoromethoxy)-8-[(1R,2S)-2-methylcyclopentyl]-2-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

6-(difluoromethoxy)-8-[(1R,2S)-2-methylcyclopentyl]-2-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 167214439) has the molecular formula C25H28F2N6O3 and a molecular weight of 498.53 g/mol. Its IUPAC name is 6-(difluoromethoxy)-8-[(1R,2S)-2-methylcyclopentyl]-2-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(difluoromethoxy)-8-[(1R,2S)-2-methylcyclopentyl]-2-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID167214439
Molecular FormulaC25H28F2N6O3
Molecular Weight498.53 g/mol
Exact Mass498.22
IUPAC Name6-(difluoromethoxy)-8-[(1R,2S)-2-methylcyclopentyl]-2-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@H]1CCC[C@H]1n1c(=O)c(OC(F)F)cc2cnc(Nc3ccc(N4CCN(C)CC4=O)cc3)nc21
InChIInChI=1S/C25H28F2N6O3/c1-15-4-3-5-19(15)33-22-16(12-20(23(33)35)36-24(26)27)13-28-25(30-22)29-17-6-8-18(9-7-17)32-11-10-31(2)14-21(32)34/h6-9,12-13,15,19,24H,3-5,10-11,14H2,1-2H3,(H,28,29,30)/t15-,19+/m0/s1
InChIKeyCGGKZGNEOPWAQQ-HNAYVOBHSA-N
XLogP3.78
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(difluoromethoxy)-8-[(1R,2S)-2-methylcyclopentyl]-2-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-8-[(1R,2S)-2-methylcyclopentyl]-2-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(difluoromethoxy)-8-[(1R,2S)-2-methylcyclopentyl]-2-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 167214439) is 6-(difluoromethoxy)-8-[(1R,2S)-2-methylcyclopentyl]-2-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(difluoromethoxy)-8-[(1R,2S)-2-methylcyclopentyl]-2-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(difluoromethoxy)-8-[(1R,2S)-2-methylcyclopentyl]-2-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is C[C@H]1CCC[C@H]1n1c(=O)c(OC(F)F)cc2cnc(Nc3ccc(N4CCN(C)CC4=O)cc3)nc21.
What is the InChIKey of 6-(difluoromethoxy)-8-[(1R,2S)-2-methylcyclopentyl]-2-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is CGGKZGNEOPWAQQ-HNAYVOBHSA-N. The full InChI is InChI=1S/C25H28F2N6O3/c1-15-4-3-5-19(15)33-22-16(12-20(23(33)35)36-24(26)27)13-28-25(30-22)29-17-6-8-18(9-7-17)32-11-10-31(2)14-21(32)34/h6-9,12-13,15,19,24H,3-5,10-11,14H2,1-2H3,(H,28,29,30)/t15-,19+/m0/s1.
What are the key properties of 6-(difluoromethoxy)-8-[(1R,2S)-2-methylcyclopentyl]-2-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
6-(difluoromethoxy)-8-[(1R,2S)-2-methylcyclopentyl]-2-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 498.53 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-8-[(1R,2S)-2-methylcyclopentyl]-2-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 167214439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).