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

C28H36BrN7O3 — CID 174780321

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

tert-butyl 4-[[6-[(6-bromo-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 174780321) has the molecular formula C28H36BrN7O3 and a molecular weight of 598.55 g/mol. Its IUPAC name is tert-butyl 4-[[6-[(6-bromo-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-[(6-bromo-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
• PubChem CID: 174780321
• Molecular Formula: C28H36BrN7O3
• Molecular Weight: 598.55 g/mol
• Exact Mass: 597.21
• IUPAC Name: tert-butyl 4-[[6-[(6-bromo-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
• SMILES: Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cn3)ncc12
• InChI: InChI=1S/C28H36BrN7O3/c1-18-21-16-31-26(33-24(21)36(25(37)23(18)29)20-7-5-6-8-20)32-22-10-9-19(15-30-22)17-34-11-13-35(14-12-34)27(38)39-28(2,3)4/h9-10,15-16,20H,5-8,11-14,17H2,1-4H3,(H,30,31,32,33)
• InChIKey: HUJAVGBPWQHAFV-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.55
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[[6-[(6-bromo-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 174780321) is tert-butyl 4-[[6-[(6-bromo-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[6-[(6-bromo-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperazine-1-carboxylate is Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cn3)ncc12.

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

The InChIKey is HUJAVGBPWQHAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36BrN7O3/c1-18-21-16-31-26(33-24(21)36(25(37)23(18)29)20-7-5-6-8-20)32-22-10-9-19(15-30-22)17-34-11-13-35(14-12-34)27(38)39-28(2,3)4/h9-10,15-16,20H,5-8,11-14,17H2,1-4H3,(H,30,31,32,33).

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

tert-butyl 4-[[6-[(6-bromo-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 598.55 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-[(6-bromo-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 174780321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).