3-[4-[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]piperidin-1-yl]phenyl]piperidine-2,6-dione

C47H60N10O4 — CID 170586702

About 3-[4-[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]piperidin-1-yl]phenyl]piperidine-2,6-dione

3-[4-[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]piperidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 170586702) has the molecular formula C47H60N10O4 and a molecular weight of 829.06 g/mol. Its IUPAC name is 3-[4-[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]piperidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[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]piperidin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 170586702
• Molecular Formula: C47H60N10O4
• Molecular Weight: 829.06 g/mol
• Exact Mass: 828.48
• IUPAC Name: 3-[4-[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]piperidin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCC5CCN(C6CCN(c7ccc(C8CCC(=O)NC8=O)cc7)CC6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C47H60N10O4/c1-31-40-30-49-47(52-44(40)57(37-5-3-4-6-37)46(61)43(31)32(2)58)50-41-13-11-38(29-48-41)56-27-25-53(26-28-56)20-15-33-16-21-54(22-17-33)36-18-23-55(24-19-36)35-9-7-34(8-10-35)39-12-14-42(59)51-45(39)60/h7-11,13,29-30,33,36-37,39H,3-6,12,14-28H2,1-2H3,(H,51,59,60)(H,48,49,50,52)
• InChIKey: MBXJSXUWZXYLEY-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 148.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.06
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[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]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[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]piperidin-1-yl]phenyl]piperidine-2,6-dione (CID 170586702) is 3-[4-[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]piperidin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[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]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[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]piperidin-1-yl]phenyl]piperidine-2,6-dione is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCC5CCN(C6CCN(c7ccc(C8CCC(=O)NC8=O)cc7)CC6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O.

What is the InChIKey of 3-[4-[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]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is MBXJSXUWZXYLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60N10O4/c1-31-40-30-49-47(52-44(40)57(37-5-3-4-6-37)46(61)43(31)32(2)58)50-41-13-11-38(29-48-41)56-27-25-53(26-28-56)20-15-33-16-21-54(22-17-33)36-18-23-55(24-19-36)35-9-7-34(8-10-35)39-12-14-42(59)51-45(39)60/h7-11,13,29-30,33,36-37,39H,3-6,12,14-28H2,1-2H3,(H,51,59,60)(H,48,49,50,52).

What are the key properties of 3-[4-[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]piperidin-1-yl]phenyl]piperidine-2,6-dione?

3-[4-[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]piperidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 829.06 g/mol, XLogP of 5.97, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[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]piperidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170586702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).