N-[(3-carbamoylphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide

C28H29N7O2S — CID 59777093

About N-[(3-carbamoylphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide

N-[(3-carbamoylphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 59777093) has the molecular formula C28H29N7O2S and a molecular weight of 527.65 g/mol. Its IUPAC name is N-[(3-carbamoylphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3-carbamoylphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
• PubChem CID: 59777093
• Molecular Formula: C28H29N7O2S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.21
• IUPAC Name: N-[(3-carbamoylphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
• SMILES: CN1CCN(c2cccc(Nc3nccc(-c4ccc(C(=O)NCc5cccc(C(N)=O)c5)s4)n3)c2)CC1
• InChI: InChI=1S/C28H29N7O2S/c1-34-12-14-35(15-13-34)22-7-3-6-21(17-22)32-28-30-11-10-23(33-28)24-8-9-25(38-24)27(37)31-18-19-4-2-5-20(16-19)26(29)36/h2-11,16-17H,12-15,18H2,1H3,(H2,29,36)(H,31,37)(H,30,32,33)
• InChIKey: YPSOGEVHXRXSLE-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 116.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamoylphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?

The IUPAC name of N-[(3-carbamoylphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 59777093) is N-[(3-carbamoylphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(3-carbamoylphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[(3-carbamoylphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is CN1CCN(c2cccc(Nc3nccc(-c4ccc(C(=O)NCc5cccc(C(N)=O)c5)s4)n3)c2)CC1.

What is the InChIKey of N-[(3-carbamoylphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?

The InChIKey is YPSOGEVHXRXSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2S/c1-34-12-14-35(15-13-34)22-7-3-6-21(17-22)32-28-30-11-10-23(33-28)24-8-9-25(38-24)27(37)31-18-19-4-2-5-20(16-19)26(29)36/h2-11,16-17H,12-15,18H2,1H3,(H2,29,36)(H,31,37)(H,30,32,33).

What are the key properties of N-[(3-carbamoylphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?

N-[(3-carbamoylphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 527.65 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-carbamoylphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59777093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).