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

C32H33ClN8O2 — CID 155432378

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

N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 155432378) has the molecular formula C32H33ClN8O2 and a molecular weight of 597.12 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
• PubChem CID: 155432378
• Molecular Formula: C32H33ClN8O2
• Molecular Weight: 597.12 g/mol
• Exact Mass: 596.24
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
• SMILES: C=CC(=O)Nc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C(=O)Nc2c(C)cccc2Cl)cc1
• InChI: InChI=1S/C32H33ClN8O2/c1-4-28(42)35-22-8-10-23(11-9-22)36-30-26(31(43)38-29-21(2)6-5-7-27(29)33)20-34-32(39-30)37-24-12-14-25(15-13-24)41-18-16-40(3)17-19-41/h4-15,20H,1,16-19H2,2-3H3,(H,35,42)(H,38,43)(H2,34,36,37,39)
• InChIKey: YGPPOOXUSBFQIH-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 114.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.12
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (CID 155432378) is N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.

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

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is C=CC(=O)Nc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C(=O)Nc2c(C)cccc2Cl)cc1.

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

The InChIKey is YGPPOOXUSBFQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN8O2/c1-4-28(42)35-22-8-10-23(11-9-22)36-30-26(31(43)38-29-21(2)6-5-7-27(29)33)20-34-32(39-30)37-24-12-14-25(15-13-24)41-18-16-40(3)17-19-41/h4-15,20H,1,16-19H2,2-3H3,(H,35,42)(H,38,43)(H2,34,36,37,39).

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

N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide has a molecular weight of 597.12 g/mol, XLogP of 6.05, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155432378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).