tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-2,6-dimethylpiperazine-1-carboxylate

C30H40N6O3 — CID 11432581

About tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 11432581) has the molecular formula C30H40N6O3 and a molecular weight of 532.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-2,6-dimethylpiperazine-1-carboxylate
• PubChem CID: 11432581
• Molecular Formula: C30H40N6O3
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.32
• IUPAC Name: tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-2,6-dimethylpiperazine-1-carboxylate
• SMILES: Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CC(C)N(C(=O)OC(C)(C)C)C(C)C4)cc3)ncc12
• InChI: InChI=1S/C30H40N6O3/c1-19-15-26(37)36(24-9-7-8-10-24)27-25(19)16-31-28(33-27)32-22-11-13-23(14-12-22)34-17-20(2)35(21(3)18-34)29(38)39-30(4,5)6/h11-16,20-21,24H,7-10,17-18H2,1-6H3,(H,31,32,33)
• InChIKey: ALUHFPGIOBDKGX-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-2,6-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-2,6-dimethylpiperazine-1-carboxylate (CID 11432581) is tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-2,6-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-2,6-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-2,6-dimethylpiperazine-1-carboxylate is Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CC(C)N(C(=O)OC(C)(C)C)C(C)C4)cc3)ncc12.

What is the InChIKey of tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-2,6-dimethylpiperazine-1-carboxylate?

The InChIKey is ALUHFPGIOBDKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O3/c1-19-15-26(37)36(24-9-7-8-10-24)27-25(19)16-31-28(33-27)32-22-11-13-23(14-12-22)34-17-20(2)35(21(3)18-34)29(38)39-30(4,5)6/h11-16,20-21,24H,7-10,17-18H2,1-6H3,(H,31,32,33).

What are the key properties of tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-2,6-dimethylpiperazine-1-carboxylate?

tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 532.69 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 11432581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).