N-(2-chloro-4-cyano-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

C33H32ClN9O2 — CID 155415561

About N-(2-chloro-4-cyano-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

N-(2-chloro-4-cyano-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 155415561) has the molecular formula C33H32ClN9O2 and a molecular weight of 622.13 g/mol. Its IUPAC name is N-(2-chloro-4-cyano-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-cyano-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
• PubChem CID: 155415561
• Molecular Formula: C33H32ClN9O2
• Molecular Weight: 622.13 g/mol
• Exact Mass: 621.24
• IUPAC Name: N-(2-chloro-4-cyano-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
• SMILES: C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cc(C#N)cc1Cl
• InChI: InChI=1S/C33H32ClN9O2/c1-4-29(44)38-27-7-5-6-8-28(27)39-31-25(32(45)40-30-21(2)17-22(19-35)18-26(30)34)20-36-33(41-31)37-23-9-11-24(12-10-23)43-15-13-42(3)14-16-43/h4-12,17-18,20H,1,13-16H2,2-3H3,(H,38,44)(H,40,45)(H2,36,37,39,41)
• InChIKey: KRHZBDSXCUSQPM-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 138.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.13
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-cyano-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?

The IUPAC name of N-(2-chloro-4-cyano-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (CID 155415561) is N-(2-chloro-4-cyano-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.

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

The canonical SMILES for N-(2-chloro-4-cyano-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cc(C#N)cc1Cl.

What is the InChIKey of N-(2-chloro-4-cyano-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?

The InChIKey is KRHZBDSXCUSQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN9O2/c1-4-29(44)38-27-7-5-6-8-28(27)39-31-25(32(45)40-30-21(2)17-22(19-35)18-26(30)34)20-36-33(41-31)37-23-9-11-24(12-10-23)43-15-13-42(3)14-16-43/h4-12,17-18,20H,1,13-16H2,2-3H3,(H,38,44)(H,40,45)(H2,36,37,39,41).

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

N-(2-chloro-4-cyano-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide has a molecular weight of 622.13 g/mol, XLogP of 5.93, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-cyano-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155415561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).