(4-nitrophenyl) 4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate

C37H43N9O6 — CID 169054414

About (4-nitrophenyl) 4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate

(4-nitrophenyl) 4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 169054414) has the molecular formula C37H43N9O6 and a molecular weight of 709.81 g/mol. Its IUPAC name is (4-nitrophenyl) 4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl) 4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 169054414
• Molecular Formula: C37H43N9O6
• Molecular Weight: 709.81 g/mol
• Exact Mass: 709.33
• IUPAC Name: (4-nitrophenyl) 4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC5CCN(C(=O)Oc6ccc([N+](=O)[O-])cc6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C37H43N9O6/c1-24-31-22-39-36(41-34(31)45(27-5-3-4-6-27)35(48)33(24)25(2)47)40-32-12-9-29(21-38-32)43-19-17-42(18-20-43)23-26-13-15-44(16-14-26)37(49)52-30-10-7-28(8-11-30)46(50)51/h7-12,21-22,26-27H,3-6,13-20,23H2,1-2H3,(H,38,39,40,41)
• InChIKey: GGLYADOQNWMDDI-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 168.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.81
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of (4-nitrophenyl) 4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate (CID 169054414) is (4-nitrophenyl) 4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for (4-nitrophenyl) 4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for (4-nitrophenyl) 4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC5CCN(C(=O)Oc6ccc([N+](=O)[O-])cc6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O.

What is the InChIKey of (4-nitrophenyl) 4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is GGLYADOQNWMDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N9O6/c1-24-31-22-39-36(41-34(31)45(27-5-3-4-6-27)35(48)33(24)25(2)47)40-32-12-9-29(21-38-32)43-19-17-42(18-20-43)23-26-13-15-44(16-14-26)37(49)52-30-10-7-28(8-11-30)46(50)51/h7-12,21-22,26-27H,3-6,13-20,23H2,1-2H3,(H,38,39,40,41).

What are the key properties of (4-nitrophenyl) 4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

(4-nitrophenyl) 4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 709.81 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) 4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 169054414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).