tert-butyl N-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]carbamate

C31H42N8O4 — CID 134605797

About tert-butyl N-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]carbamate

tert-butyl N-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]carbamate (PubChem CID 134605797) has the molecular formula C31H42N8O4 and a molecular weight of 590.73 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]carbamate
• PubChem CID: 134605797
• Molecular Formula: C31H42N8O4
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.33
• IUPAC Name: tert-butyl N-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]carbamate
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCNC(=O)OC(C)(C)C)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C31H42N8O4/c1-20-24-19-34-29(36-27(24)39(22-8-6-7-9-22)28(41)26(20)21(2)40)35-25-11-10-23(18-33-25)38-16-14-37(15-17-38)13-12-32-30(42)43-31(3,4)5/h10-11,18-19,22H,6-9,12-17H2,1-5H3,(H,32,42)(H,33,34,35,36)
• InChIKey: NIWRXHFNYFGATE-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 134.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]carbamate (CID 134605797) is tert-butyl N-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]carbamate is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCNC(=O)OC(C)(C)C)CC4)cn3)nc2n(C2CCCC2)c1=O.

What is the InChIKey of tert-butyl N-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]carbamate?

The InChIKey is NIWRXHFNYFGATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N8O4/c1-20-24-19-34-29(36-27(24)39(22-8-6-7-9-22)28(41)26(20)21(2)40)35-25-11-10-23(18-33-25)38-16-14-37(15-17-38)13-12-32-30(42)43-31(3,4)5/h10-11,18-19,22H,6-9,12-17H2,1-5H3,(H,32,42)(H,33,34,35,36).

What are the key properties of tert-butyl N-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]carbamate?

tert-butyl N-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]carbamate has a molecular weight of 590.73 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]carbamate is sourced from PubChem (CID 134605797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).