1-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione

C41H50N10O4 — CID 170379818

About 1-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione

1-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 170379818) has the molecular formula C41H50N10O4 and a molecular weight of 746.92 g/mol. Its IUPAC name is 1-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 170379818
• Molecular Formula: C41H50N10O4
• Molecular Weight: 746.92 g/mol
• Exact Mass: 746.40
• IUPAC Name: 1-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C41H50N10O4/c1-27-34-26-43-40(46-38(34)51(32-5-3-4-6-32)39(54)37(27)28(2)52)44-35-12-11-33(25-42-35)49-23-21-47(22-24-49)17-13-29-14-18-48(19-15-29)30-7-9-31(10-8-30)50-20-16-36(53)45-41(50)55/h7-12,25-26,29,32H,3-6,13-24H2,1-2H3,(H,45,53,55)(H,42,43,44,46)
• InChIKey: HZJWQZFSYGHRET-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 148.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.92
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (CID 170379818) is 1-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O.

What is the InChIKey of 1-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

The InChIKey is HZJWQZFSYGHRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N10O4/c1-27-34-26-43-40(46-38(34)51(32-5-3-4-6-32)39(54)37(27)28(2)52)44-35-12-11-33(25-42-35)49-23-21-47(22-24-49)17-13-29-14-18-48(19-15-29)30-7-9-31(10-8-30)50-20-16-36(53)45-41(50)55/h7-12,25-26,29,32H,3-6,13-24H2,1-2H3,(H,45,53,55)(H,42,43,44,46).

What are the key properties of 1-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

1-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 746.92 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 170379818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).