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

C40H49N9O4 — CID 175959317

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

3-[4-[4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxo-6,8-dihydropyrido[3,2-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 175959317) has the molecular formula C40H49N9O4 and a molecular weight of 719.89 g/mol. Its IUPAC name is 3-[4-[4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxo-6,8-dihydropyrido[3,2-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxo-6,8-dihydropyrido[3,2-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 175959317
• Molecular Formula: C40H49N9O4
• Molecular Weight: 719.89 g/mol
• Exact Mass: 719.39
• IUPAC Name: 3-[4-[4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxo-6,8-dihydropyrido[3,2-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: CC(=O)C1C(=O)C(C2CCCC2)c2nc(Nc3ccc(N4CCC(N5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)CC4)cn3)ncc2N1C
• InChI: InChI=1S/C40H49N9O4/c1-25(50)37-38(52)35(27-5-3-4-6-27)36-32(46(37)2)24-42-40(45-36)43-33-13-11-30(23-41-33)47-17-15-29(16-18-47)49-21-19-48(20-22-49)28-9-7-26(8-10-28)31-12-14-34(51)44-39(31)53/h7-11,13,23-24,27,29,31,35,37H,3-6,12,14-22H2,1-2H3,(H,44,51,53)(H,41,42,43,45)
• InChIKey: BGIUALWFLIVHEZ-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 143.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.89
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-[4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxo-6,8-dihydropyrido[3,2-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione (CID 175959317) is 3-[4-[4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxo-6,8-dihydropyrido[3,2-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxo-6,8-dihydropyrido[3,2-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione is CC(=O)C1C(=O)C(C2CCCC2)c2nc(Nc3ccc(N4CCC(N5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)CC4)cn3)ncc2N1C.

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

The InChIKey is BGIUALWFLIVHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N9O4/c1-25(50)37-38(52)35(27-5-3-4-6-27)36-32(46(37)2)24-42-40(45-36)43-33-13-11-30(23-41-33)47-17-15-29(16-18-47)49-21-19-48(20-22-49)28-9-7-26(8-10-28)31-12-14-34(51)44-39(31)53/h7-11,13,23-24,27,29,31,35,37H,3-6,12,14-22H2,1-2H3,(H,44,51,53)(H,41,42,43,45).

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

3-[4-[4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxo-6,8-dihydropyrido[3,2-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 719.89 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxo-6,8-dihydropyrido[3,2-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 175959317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).