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

C29H38N6O3 — CID 11179909

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

tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1,4-diazepane-1-carboxylate (PubChem CID 11179909) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1,4-diazepane-1-carboxylate
• PubChem CID: 11179909
• Molecular Formula: C29H38N6O3
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.30
• IUPAC Name: tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1,4-diazepane-1-carboxylate
• SMILES: Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCCN(C(=O)OC(C)(C)C)CC4)cc3)ncc12
• InChI: InChI=1S/C29H38N6O3/c1-20-18-25(36)35(23-8-5-6-9-23)26-24(20)19-30-27(32-26)31-21-10-12-22(13-11-21)33-14-7-15-34(17-16-33)28(37)38-29(2,3)4/h10-13,18-19,23H,5-9,14-17H2,1-4H3,(H,30,31,32)
• InChIKey: XIAVSOIYRBROOE-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	5.41
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]-1,4-diazepane-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1,4-diazepane-1-carboxylate (CID 11179909) is tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1,4-diazepane-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]-1,4-diazepane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1,4-diazepane-1-carboxylate is Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCCN(C(=O)OC(C)(C)C)CC4)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]-1,4-diazepane-1-carboxylate?

The InChIKey is XIAVSOIYRBROOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-20-18-25(36)35(23-8-5-6-9-23)26-24(20)19-30-27(32-26)31-21-10-12-22(13-11-21)33-14-7-15-34(17-16-33)28(37)38-29(2,3)4/h10-13,18-19,23H,5-9,14-17H2,1-4H3,(H,30,31,32).

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

tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1,4-diazepane-1-carboxylate has a molecular weight of 518.66 g/mol, XLogP of 5.41, 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]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 11179909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).