3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[6-[(2-chloroacetyl)amino]hexyl]propanamide

C35H48ClN9O4 — CID 164615277

About 3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[6-[(2-chloroacetyl)amino]hexyl]propanamide

3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[6-[(2-chloroacetyl)amino]hexyl]propanamide (PubChem CID 164615277) has the molecular formula C35H48ClN9O4 and a molecular weight of 694.28 g/mol. Its IUPAC name is 3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[6-[(2-chloroacetyl)amino]hexyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[6-[(2-chloroacetyl)amino]hexyl]propanamide
• PubChem CID: 164615277
• Molecular Formula: C35H48ClN9O4
• Molecular Weight: 694.28 g/mol
• Exact Mass: 693.35
• IUPAC Name: 3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[6-[(2-chloroacetyl)amino]hexyl]propanamide
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCC(=O)NCCCCCCNC(=O)CCl)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C35H48ClN9O4/c1-24-28-23-40-35(42-33(28)45(26-9-5-6-10-26)34(49)32(24)25(2)46)41-29-12-11-27(22-39-29)44-19-17-43(18-20-44)16-13-30(47)37-14-7-3-4-8-15-38-31(48)21-36/h11-12,22-23,26H,3-10,13-21H2,1-2H3,(H,37,47)(H,38,48)(H,39,40,41,42)
• InChIKey: FUMYTXNMBPFOMZ-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 154.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.28
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[6-[(2-chloroacetyl)amino]hexyl]propanamide (CID 164615277) is 3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[6-[(2-chloroacetyl)amino]hexyl]propanamide.

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

The canonical SMILES for 3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[6-[(2-chloroacetyl)amino]hexyl]propanamide is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCC(=O)NCCCCCCNC(=O)CCl)CC4)cn3)nc2n(C2CCCC2)c1=O.

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

The InChIKey is FUMYTXNMBPFOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48ClN9O4/c1-24-28-23-40-35(42-33(28)45(26-9-5-6-10-26)34(49)32(24)25(2)46)41-29-12-11-27(22-39-29)44-19-17-43(18-20-44)16-13-30(47)37-14-7-3-4-8-15-38-31(48)21-36/h11-12,22-23,26H,3-10,13-21H2,1-2H3,(H,37,47)(H,38,48)(H,39,40,41,42).

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

3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[6-[(2-chloroacetyl)amino]hexyl]propanamide has a molecular weight of 694.28 g/mol, XLogP of 4.10, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[6-[(2-chloroacetyl)amino]hexyl]propanamide is sourced from PubChem (CID 164615277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).