4-(cyclobutylamino)-N-(2-methoxy-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

C28H35N7O2 — CID 169088851

About 4-(cyclobutylamino)-N-(2-methoxy-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

4-(cyclobutylamino)-N-(2-methoxy-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 169088851) has the molecular formula C28H35N7O2 and a molecular weight of 501.64 g/mol. Its IUPAC name is 4-(cyclobutylamino)-N-(2-methoxy-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-(cyclobutylamino)-N-(2-methoxy-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
• PubChem CID: 169088851
• Molecular Formula: C28H35N7O2
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.29
• IUPAC Name: 4-(cyclobutylamino)-N-(2-methoxy-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
• SMILES: COc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1NC1CCC1
• InChI: InChI=1S/C28H35N7O2/c1-19-6-4-9-24(37-3)25(19)32-27(36)23-18-29-28(33-26(23)30-20-7-5-8-20)31-21-10-12-22(13-11-21)35-16-14-34(2)15-17-35/h4,6,9-13,18,20H,5,7-8,14-17H2,1-3H3,(H,32,36)(H2,29,30,31,33)
• InChIKey: BRJWUCHPFVOANB-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 94.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
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 4-(cyclobutylamino)-N-(2-methoxy-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?

The IUPAC name of 4-(cyclobutylamino)-N-(2-methoxy-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 169088851) is 4-(cyclobutylamino)-N-(2-methoxy-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-(cyclobutylamino)-N-(2-methoxy-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-(cyclobutylamino)-N-(2-methoxy-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is COc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1NC1CCC1.

What is the InChIKey of 4-(cyclobutylamino)-N-(2-methoxy-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?

The InChIKey is BRJWUCHPFVOANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O2/c1-19-6-4-9-24(37-3)25(19)32-27(36)23-18-29-28(33-26(23)30-20-7-5-8-20)31-21-10-12-22(13-11-21)35-16-14-34(2)15-17-35/h4,6,9-13,18,20H,5,7-8,14-17H2,1-3H3,(H,32,36)(H2,29,30,31,33).

What are the key properties of 4-(cyclobutylamino)-N-(2-methoxy-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?

4-(cyclobutylamino)-N-(2-methoxy-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 501.64 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclobutylamino)-N-(2-methoxy-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 169088851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).