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

C33H43N7O5 — CID 134589117

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

methyl 8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoate (PubChem CID 134589117) has the molecular formula C33H43N7O5 and a molecular weight of 617.75 g/mol. Its IUPAC name is methyl 8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoate.

Molecular Properties

• Compound Name: methyl 8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoate
• PubChem CID: 134589117
• Molecular Formula: C33H43N7O5
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.33
• IUPAC Name: methyl 8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoate
• SMILES: COC(=O)CCCCCCC(=O)N1CCN(c2ccc(Nc3ncc4c(C)c(C(C)=O)c(=O)n(C5CCCC5)c4n3)nc2)CC1
• InChI: InChI=1S/C33H43N7O5/c1-22-26-21-35-33(37-31(26)40(24-10-8-9-11-24)32(44)30(22)23(2)41)36-27-15-14-25(20-34-27)38-16-18-39(19-17-38)28(42)12-6-4-5-7-13-29(43)45-3/h14-15,20-21,24H,4-13,16-19H2,1-3H3,(H,34,35,36,37)
• InChIKey: BDPNGQDNZSXKLW-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 139.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoate (CID 134589117) is methyl 8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoate.

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

The canonical SMILES for methyl 8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoate is COC(=O)CCCCCCC(=O)N1CCN(c2ccc(Nc3ncc4c(C)c(C(C)=O)c(=O)n(C5CCCC5)c4n3)nc2)CC1.

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

The InChIKey is BDPNGQDNZSXKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O5/c1-22-26-21-35-33(37-31(26)40(24-10-8-9-11-24)32(44)30(22)23(2)41)36-27-15-14-25(20-34-27)38-16-18-39(19-17-38)28(42)12-6-4-5-7-13-29(43)45-3/h14-15,20-21,24H,4-13,16-19H2,1-3H3,(H,34,35,36,37).

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

methyl 8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoate has a molecular weight of 617.75 g/mol, XLogP of 4.72, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoate is sourced from PubChem (CID 134589117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).