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

C28H35BrN6O3 — CID 11330713

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

tert-butyl 4-[4-[(6-bromo-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazine-1-carboxylate (PubChem CID 11330713) has the molecular formula C28H35BrN6O3 and a molecular weight of 583.53 g/mol. Its IUPAC name is tert-butyl 4-[4-[(6-bromo-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[(6-bromo-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 11330713
• Molecular Formula: C28H35BrN6O3
• Molecular Weight: 583.53 g/mol
• Exact Mass: 582.20
• IUPAC Name: tert-butyl 4-[4-[(6-bromo-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazine-1-carboxylate
• SMILES: Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc12
• InChI: InChI=1S/C28H35BrN6O3/c1-18-22-17-30-26(32-24(22)35(25(36)23(18)29)21-7-5-6-8-21)31-19-9-11-20(12-10-19)33-13-15-34(16-14-33)27(37)38-28(2,3)4/h9-12,17,21H,5-8,13-16H2,1-4H3,(H,30,31,32)
• InChIKey: KVWQZDSEVOVIKB-UHFFFAOYSA-N
• XLogP: 5.78
• 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	583.53
LogP ≤ 5	5.78
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-[(6-bromo-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[(6-bromo-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazine-1-carboxylate (CID 11330713) is tert-butyl 4-[4-[(6-bromo-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[(6-bromo-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazine-1-carboxylate is Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc12.

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

The InChIKey is KVWQZDSEVOVIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrN6O3/c1-18-22-17-30-26(32-24(22)35(25(36)23(18)29)21-7-5-6-8-21)31-19-9-11-20(12-10-19)33-13-15-34(16-14-33)27(37)38-28(2,3)4/h9-12,17,21H,5-8,13-16H2,1-4H3,(H,30,31,32).

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

tert-butyl 4-[4-[(6-bromo-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazine-1-carboxylate has a molecular weight of 583.53 g/mol, XLogP of 5.78, 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-[(6-bromo-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 11330713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).