N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(2-oxopyrrolidin-1-yl)phenoxy]pyrimidine-5-carboxamide

C34H37N7O3 — CID 69063404

About N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(2-oxopyrrolidin-1-yl)phenoxy]pyrimidine-5-carboxamide

N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(2-oxopyrrolidin-1-yl)phenoxy]pyrimidine-5-carboxamide (PubChem CID 69063404) has the molecular formula C34H37N7O3 and a molecular weight of 591.72 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(2-oxopyrrolidin-1-yl)phenoxy]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(2-oxopyrrolidin-1-yl)phenoxy]pyrimidine-5-carboxamide
• PubChem CID: 69063404
• Molecular Formula: C34H37N7O3
• Molecular Weight: 591.72 g/mol
• Exact Mass: 591.30
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(2-oxopyrrolidin-1-yl)phenoxy]pyrimidine-5-carboxamide
• SMILES: Cc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Oc1cccc(N2CCCC2=O)c1
• InChI: InChI=1S/C34H37N7O3/c1-23-7-4-8-24(2)31(23)37-32(43)29-22-35-34(36-25-12-14-26(15-13-25)40-19-17-39(3)18-20-40)38-33(29)44-28-10-5-9-27(21-28)41-16-6-11-30(41)42/h4-5,7-10,12-15,21-22H,6,11,16-20H2,1-3H3,(H,37,43)(H,35,36,38)
• InChIKey: KDFXLUGQOBIJSG-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.72
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(2-oxopyrrolidin-1-yl)phenoxy]pyrimidine-5-carboxamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(2-oxopyrrolidin-1-yl)phenoxy]pyrimidine-5-carboxamide (CID 69063404) is N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(2-oxopyrrolidin-1-yl)phenoxy]pyrimidine-5-carboxamide.

What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(2-oxopyrrolidin-1-yl)phenoxy]pyrimidine-5-carboxamide?

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(2-oxopyrrolidin-1-yl)phenoxy]pyrimidine-5-carboxamide is Cc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Oc1cccc(N2CCCC2=O)c1.

What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(2-oxopyrrolidin-1-yl)phenoxy]pyrimidine-5-carboxamide?

The InChIKey is KDFXLUGQOBIJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O3/c1-23-7-4-8-24(2)31(23)37-32(43)29-22-35-34(36-25-12-14-26(15-13-25)40-19-17-39(3)18-20-40)38-33(29)44-28-10-5-9-27(21-28)41-16-6-11-30(41)42/h4-5,7-10,12-15,21-22H,6,11,16-20H2,1-3H3,(H,37,43)(H,35,36,38).

What are the key properties of N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(2-oxopyrrolidin-1-yl)phenoxy]pyrimidine-5-carboxamide?

N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(2-oxopyrrolidin-1-yl)phenoxy]pyrimidine-5-carboxamide has a molecular weight of 591.72 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(2-oxopyrrolidin-1-yl)phenoxy]pyrimidine-5-carboxamide is sourced from PubChem (CID 69063404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).