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

C29H37N7O5 — CID 155664325

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

tert-butyl 4-[(6Z)-6-(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)imino-1-hydroxy-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 155664325) has the molecular formula C29H37N7O5 and a molecular weight of 563.66 g/mol. Its IUPAC name is tert-butyl 4-[(6Z)-6-(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)imino-1-hydroxy-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(6Z)-6-(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)imino-1-hydroxy-3-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 155664325
• Molecular Formula: C29H37N7O5
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.29
• IUPAC Name: tert-butyl 4-[(6Z)-6-(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)imino-1-hydroxy-3-pyridinyl]piperazine-1-carboxylate
• SMILES: CC(=O)c1c(C)c2cnc(/N=c3/ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3O)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C29H37N7O5/c1-18-22-16-30-27(32-25(22)36(20-8-6-7-9-20)26(38)24(18)19(2)37)31-23-11-10-21(17-35(23)40)33-12-14-34(15-13-33)28(39)41-29(3,4)5/h10-11,16-17,20,40H,6-9,12-15H2,1-5H3/b31-23-
• InChIKey: BLHDQAZSGOOGTK-SXBRIOAWSA-N
• XLogP: 3.75
• TPSA: 135.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[(6Z)-6-(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)imino-1-hydroxy-3-pyridinyl]piperazine-1-carboxylate (CID 155664325) is tert-butyl 4-[(6Z)-6-(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)imino-1-hydroxy-3-pyridinyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[(6Z)-6-(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)imino-1-hydroxy-3-pyridinyl]piperazine-1-carboxylate is CC(=O)c1c(C)c2cnc(/N=c3/ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3O)nc2n(C2CCCC2)c1=O.

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

The InChIKey is BLHDQAZSGOOGTK-SXBRIOAWSA-N. The full InChI is InChI=1S/C29H37N7O5/c1-18-22-16-30-27(32-25(22)36(20-8-6-7-9-20)26(38)24(18)19(2)37)31-23-11-10-21(17-35(23)40)33-12-14-34(15-13-33)28(39)41-29(3,4)5/h10-11,16-17,20,40H,6-9,12-15H2,1-5H3/b31-23-.

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

tert-butyl 4-[(6Z)-6-(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)imino-1-hydroxy-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 563.66 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(6Z)-6-(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)imino-1-hydroxy-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 155664325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).