8-(4-ethynylphenyl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

C30H31N7O3 — CID 24936602

About 8-(4-ethynylphenyl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

8-(4-ethynylphenyl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 24936602) has the molecular formula C30H31N7O3 and a molecular weight of 537.62 g/mol. Its IUPAC name is 8-(4-ethynylphenyl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 8-(4-ethynylphenyl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 24936602
• Molecular Formula: C30H31N7O3
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.25
• IUPAC Name: 8-(4-ethynylphenyl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
• SMILES: C#Cc1ccc(-n2cc(C(=O)NOC)c(=O)c3cnc(Nc4ccc(CCN5CCN(C)CC5)cc4)nc32)cc1
• InChI: InChI=1S/C30H31N7O3/c1-4-21-7-11-24(12-8-21)37-20-26(29(39)34-40-3)27(38)25-19-31-30(33-28(25)37)32-23-9-5-22(6-10-23)13-14-36-17-15-35(2)16-18-36/h1,5-12,19-20H,13-18H2,2-3H3,(H,34,39)(H,31,32,33)
• InChIKey: XHGKBUINDCZVHY-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(4-ethynylphenyl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 8-(4-ethynylphenyl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 24936602) is 8-(4-ethynylphenyl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 8-(4-ethynylphenyl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 8-(4-ethynylphenyl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is C#Cc1ccc(-n2cc(C(=O)NOC)c(=O)c3cnc(Nc4ccc(CCN5CCN(C)CC5)cc4)nc32)cc1.

What is the InChIKey of 8-(4-ethynylphenyl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is XHGKBUINDCZVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O3/c1-4-21-7-11-24(12-8-21)37-20-26(29(39)34-40-3)27(38)25-19-31-30(33-28(25)37)32-23-9-5-22(6-10-23)13-14-36-17-15-35(2)16-18-36/h1,5-12,19-20H,13-18H2,2-3H3,(H,34,39)(H,31,32,33).

What are the key properties of 8-(4-ethynylphenyl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?

8-(4-ethynylphenyl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 537.62 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-ethynylphenyl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 24936602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).