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

C33H36N8O2 — CID 155415516

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

N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 155415516) has the molecular formula C33H36N8O2 and a molecular weight of 576.71 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
• PubChem CID: 155415516
• Molecular Formula: C33H36N8O2
• Molecular Weight: 576.71 g/mol
• Exact Mass: 576.30
• IUPAC Name: N-(2-ethylphenyl)-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)Nc1ccccc1CC
• InChI: InChI=1S/C33H36N8O2/c1-4-23-10-6-7-11-27(23)38-32(43)26-22-34-33(35-24-14-16-25(17-15-24)41-20-18-40(3)19-21-41)39-31(26)37-29-13-9-8-12-28(29)36-30(42)5-2/h5-17,22H,2,4,18-21H2,1,3H3,(H,36,42)(H,38,43)(H2,34,35,37,39)
• InChIKey: KDPMIEIICMYCEQ-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 114.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.71
LogP ≤ 5	5.65
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-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?

The IUPAC name of N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (CID 155415516) is N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.

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

The canonical SMILES for N-(2-ethylphenyl)-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)Nc1ccccc1CC.

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

The InChIKey is KDPMIEIICMYCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O2/c1-4-23-10-6-7-11-27(23)38-32(43)26-22-34-33(35-24-14-16-25(17-15-24)41-20-18-40(3)19-21-41)39-31(26)37-29-13-9-8-12-28(29)36-30(42)5-2/h5-17,22H,2,4,18-21H2,1,3H3,(H,36,42)(H,38,43)(H2,34,35,37,39).

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

N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide has a molecular weight of 576.71 g/mol, XLogP of 5.65, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155415516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).