tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]piperidine-1-carboxylate

C27H34N8O3 — CID 155458519

About tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 155458519) has the molecular formula C27H34N8O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 155458519
• Molecular Formula: C27H34N8O3
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.28
• IUPAC Name: tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]piperidine-1-carboxylate
• SMILES: Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1Nc1ncc2cc(C#N)c(=O)n(C3CCCC3)c2n1
• InChI: InChI=1S/C27H34N8O3/c1-17-22(16-34(32-17)20-9-11-33(12-10-20)26(37)38-27(2,3)4)30-25-29-15-19-13-18(14-28)24(36)35(23(19)31-25)21-7-5-6-8-21/h13,15-16,20-21H,5-12H2,1-4H3,(H,29,30,31)
• InChIKey: ITLVZFFFFRHXHO-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 130.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]piperidine-1-carboxylate (CID 155458519) is tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]piperidine-1-carboxylate is Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1Nc1ncc2cc(C#N)c(=O)n(C3CCCC3)c2n1.

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

The InChIKey is ITLVZFFFFRHXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O3/c1-17-22(16-34(32-17)20-9-11-33(12-10-20)26(37)38-27(2,3)4)30-25-29-15-19-13-18(14-28)24(36)35(23(19)31-25)21-7-5-6-8-21/h13,15-16,20-21H,5-12H2,1-4H3,(H,29,30,31).

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

tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 518.62 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155458519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).