6-(difluoromethyl)-2-[[1-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one

C43H56F3N11O4 — CID 176910994

About 6-(difluoromethyl)-2-[[1-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one

6-(difluoromethyl)-2-[[1-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 176910994) has the molecular formula C43H56F3N11O4 and a molecular weight of 847.99 g/mol. Its IUPAC name is 6-(difluoromethyl)-2-[[1-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-2-[[1-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 176910994
• Molecular Formula: C43H56F3N11O4
• Molecular Weight: 847.99 g/mol
• Exact Mass: 847.45
• IUPAC Name: 6-(difluoromethyl)-2-[[1-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C[C@]1(O)CCC[C@@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(C(=O)CCOCCN4CCN(c5cc(N[C@@H]6CCCN(c7cccc(F)c7)C6)ncn5)CC4)CC3)nc21
• InChI: InChI=1S/C43H56F3N11O4/c1-43(60)12-3-8-35(43)57-40-29(23-34(39(45)46)41(57)59)26-47-42(52-40)51-31-9-14-55(15-10-31)38(58)11-21-61-22-20-53-16-18-54(19-17-53)37-25-36(48-28-49-37)50-32-6-4-13-56(27-32)33-7-2-5-30(44)24-33/h2,5,7,23-26,28,31-32,35,39,60H,3-4,6,8-22,27H2,1H3,(H,47,51,52)(H,48,49,50)/t32-,35+,43+/m1/s1
• InChIKey: RBDOWZZBQMKSBO-VBFZJQPFSA-N
• XLogP: 4.85
• TPSA: 157.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.99
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-2-[[1-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(difluoromethyl)-2-[[1-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one (CID 176910994) is 6-(difluoromethyl)-2-[[1-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(difluoromethyl)-2-[[1-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(difluoromethyl)-2-[[1-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one is C[C@]1(O)CCC[C@@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(C(=O)CCOCCN4CCN(c5cc(N[C@@H]6CCCN(c7cccc(F)c7)C6)ncn5)CC4)CC3)nc21.

What is the InChIKey of 6-(difluoromethyl)-2-[[1-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is RBDOWZZBQMKSBO-VBFZJQPFSA-N. The full InChI is InChI=1S/C43H56F3N11O4/c1-43(60)12-3-8-35(43)57-40-29(23-34(39(45)46)41(57)59)26-47-42(52-40)51-31-9-14-55(15-10-31)38(58)11-21-61-22-20-53-16-18-54(19-17-53)37-25-36(48-28-49-37)50-32-6-4-13-56(27-32)33-7-2-5-30(44)24-33/h2,5,7,23-26,28,31-32,35,39,60H,3-4,6,8-22,27H2,1H3,(H,47,51,52)(H,48,49,50)/t32-,35+,43+/m1/s1.

What are the key properties of 6-(difluoromethyl)-2-[[1-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?

6-(difluoromethyl)-2-[[1-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 847.99 g/mol, XLogP of 4.85, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-2-[[1-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 176910994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).