6-(difluoromethoxy)-2-[[1-(2,5-difluorophenyl)sulfanylpiperidin-4-yl]amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one

C25H27F4N5O2S — CID 167214333

About 6-(difluoromethoxy)-2-[[1-(2,5-difluorophenyl)sulfanylpiperidin-4-yl]amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one

6-(difluoromethoxy)-2-[[1-(2,5-difluorophenyl)sulfanylpiperidin-4-yl]amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 167214333) has the molecular formula C25H27F4N5O2S and a molecular weight of 537.58 g/mol. Its IUPAC name is 6-(difluoromethoxy)-2-[[1-(2,5-difluorophenyl)sulfanylpiperidin-4-yl]amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(difluoromethoxy)-2-[[1-(2,5-difluorophenyl)sulfanylpiperidin-4-yl]amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 167214333
• Molecular Formula: C25H27F4N5O2S
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.18
• IUPAC Name: 6-(difluoromethoxy)-2-[[1-(2,5-difluorophenyl)sulfanylpiperidin-4-yl]amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC1CCCC1n1c(=O)c(OC(F)F)cc2cnc(NC3CCN(Sc4cc(F)ccc4F)CC3)nc21
• InChI: InChI=1S/C25H27F4N5O2S/c1-14-3-2-4-19(14)34-22-15(11-20(23(34)35)36-24(28)29)13-30-25(32-22)31-17-7-9-33(10-8-17)37-21-12-16(26)5-6-18(21)27/h5-6,11-14,17,19,24H,2-4,7-10H2,1H3,(H,30,31,32)
• InChIKey: RDUSLWGUQUCTOJ-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-2-[[1-(2,5-difluorophenyl)sulfanylpiperidin-4-yl]amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(difluoromethoxy)-2-[[1-(2,5-difluorophenyl)sulfanylpiperidin-4-yl]amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one (CID 167214333) is 6-(difluoromethoxy)-2-[[1-(2,5-difluorophenyl)sulfanylpiperidin-4-yl]amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(difluoromethoxy)-2-[[1-(2,5-difluorophenyl)sulfanylpiperidin-4-yl]amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(difluoromethoxy)-2-[[1-(2,5-difluorophenyl)sulfanylpiperidin-4-yl]amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one is CC1CCCC1n1c(=O)c(OC(F)F)cc2cnc(NC3CCN(Sc4cc(F)ccc4F)CC3)nc21.

What is the InChIKey of 6-(difluoromethoxy)-2-[[1-(2,5-difluorophenyl)sulfanylpiperidin-4-yl]amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is RDUSLWGUQUCTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N5O2S/c1-14-3-2-4-19(14)34-22-15(11-20(23(34)35)36-24(28)29)13-30-25(32-22)31-17-7-9-33(10-8-17)37-21-12-16(26)5-6-18(21)27/h5-6,11-14,17,19,24H,2-4,7-10H2,1H3,(H,30,31,32).

What are the key properties of 6-(difluoromethoxy)-2-[[1-(2,5-difluorophenyl)sulfanylpiperidin-4-yl]amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one?

6-(difluoromethoxy)-2-[[1-(2,5-difluorophenyl)sulfanylpiperidin-4-yl]amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 537.58 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethoxy)-2-[[1-(2,5-difluorophenyl)sulfanylpiperidin-4-yl]amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 167214333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).