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

C38H38N8O3 — CID 155415521

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

2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 155415521) has the molecular formula C38H38N8O3 and a molecular weight of 654.78 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
• PubChem CID: 155415521
• Molecular Formula: C38H38N8O3
• Molecular Weight: 654.78 g/mol
• Exact Mass: 654.31
• IUPAC Name: 2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
• SMILES: C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)NCc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C38H38N8O3/c1-3-35(47)42-33-11-7-8-12-34(33)43-36-32(37(48)39-25-27-13-19-31(20-14-27)49-30-9-5-4-6-10-30)26-40-38(44-36)41-28-15-17-29(18-16-28)46-23-21-45(2)22-24-46/h3-20,26H,1,21-25H2,2H3,(H,39,48)(H,42,47)(H2,40,41,43,44)
• InChIKey: MXZBTUVFBVWXPV-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 123.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.78
LogP ≤ 5	6.56
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 2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?

The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (CID 155415521) is 2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.

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

The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)NCc1ccc(Oc2ccccc2)cc1.

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

The InChIKey is MXZBTUVFBVWXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N8O3/c1-3-35(47)42-33-11-7-8-12-34(33)43-36-32(37(48)39-25-27-13-19-31(20-14-27)49-30-9-5-4-6-10-30)26-40-38(44-36)41-28-15-17-29(18-16-28)46-23-21-45(2)22-24-46/h3-20,26H,1,21-25H2,2H3,(H,39,48)(H,42,47)(H2,40,41,43,44).

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

2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide has a molecular weight of 654.78 g/mol, XLogP of 6.56, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155415521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).