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

C33H44N6O4 — CID 176736905

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

tert-butyl 4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]butanoate (PubChem CID 176736905) has the molecular formula C33H44N6O4 and a molecular weight of 588.75 g/mol. Its IUPAC name is tert-butyl 4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]butanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]butanoate
• PubChem CID: 176736905
• Molecular Formula: C33H44N6O4
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.34
• IUPAC Name: tert-butyl 4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]butanoate
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCC(CCCC(=O)OC(C)(C)C)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C33H44N6O4/c1-21-26-20-35-32(37-30(26)39(24-10-6-7-11-24)31(42)29(21)22(2)40)36-27-14-13-25(19-34-27)38-17-15-23(16-18-38)9-8-12-28(41)43-33(3,4)5/h13-14,19-20,23-24H,6-12,15-18H2,1-5H3,(H,34,35,36,37)
• InChIKey: VBCJUFGFZVWZKP-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]butanoate (CID 176736905) is tert-butyl 4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]butanoate.

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

The canonical SMILES for tert-butyl 4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]butanoate is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCC(CCCC(=O)OC(C)(C)C)CC4)cn3)nc2n(C2CCCC2)c1=O.

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

The InChIKey is VBCJUFGFZVWZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O4/c1-21-26-20-35-32(37-30(26)39(24-10-6-7-11-24)31(42)29(21)22(2)40)36-27-14-13-25(19-34-27)38-17-15-23(16-18-38)9-8-12-28(41)43-33(3,4)5/h13-14,19-20,23-24H,6-12,15-18H2,1-5H3,(H,34,35,36,37).

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

tert-butyl 4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]butanoate has a molecular weight of 588.75 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]butanoate is sourced from PubChem (CID 176736905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).