N-[5-[(2-methoxyphenyl)carbamoylamino]-2-methylphenyl]-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide

C32H29N7O4S — CID 134540259

About N-[5-[(2-methoxyphenyl)carbamoylamino]-2-methylphenyl]-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide

N-[5-[(2-methoxyphenyl)carbamoylamino]-2-methylphenyl]-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 134540259) has the molecular formula C32H29N7O4S and a molecular weight of 607.70 g/mol. Its IUPAC name is N-[5-[(2-methoxyphenyl)carbamoylamino]-2-methylphenyl]-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(2-methoxyphenyl)carbamoylamino]-2-methylphenyl]-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 134540259
• Molecular Formula: C32H29N7O4S
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.20
• IUPAC Name: N-[5-[(2-methoxyphenyl)carbamoylamino]-2-methylphenyl]-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide
• SMILES: C=CC(=O)Nc1cccc(C)c1Nc1ncnc2c(C(=O)Nc3cc(NC(=O)Nc4ccccc4OC)ccc3C)csc12
• InChI: InChI=1S/C32H29N7O4S/c1-5-26(40)36-23-11-8-9-19(3)27(23)39-30-29-28(33-17-34-30)21(16-44-29)31(41)37-24-15-20(14-13-18(24)2)35-32(42)38-22-10-6-7-12-25(22)43-4/h5-17H,1H2,2-4H3,(H,36,40)(H,37,41)(H,33,34,39)(H2,35,38,42)
• InChIKey: NZEMLNPDOTYTKT-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 146.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-methoxyphenyl)carbamoylamino]-2-methylphenyl]-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of N-[5-[(2-methoxyphenyl)carbamoylamino]-2-methylphenyl]-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide (CID 134540259) is N-[5-[(2-methoxyphenyl)carbamoylamino]-2-methylphenyl]-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-[5-[(2-methoxyphenyl)carbamoylamino]-2-methylphenyl]-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-[5-[(2-methoxyphenyl)carbamoylamino]-2-methylphenyl]-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide is C=CC(=O)Nc1cccc(C)c1Nc1ncnc2c(C(=O)Nc3cc(NC(=O)Nc4ccccc4OC)ccc3C)csc12.

What is the InChIKey of N-[5-[(2-methoxyphenyl)carbamoylamino]-2-methylphenyl]-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is NZEMLNPDOTYTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O4S/c1-5-26(40)36-23-11-8-9-19(3)27(23)39-30-29-28(33-17-34-30)21(16-44-29)31(41)37-24-15-20(14-13-18(24)2)35-32(42)38-22-10-6-7-12-25(22)43-4/h5-17H,1H2,2-4H3,(H,36,40)(H,37,41)(H,33,34,39)(H2,35,38,42).

What are the key properties of N-[5-[(2-methoxyphenyl)carbamoylamino]-2-methylphenyl]-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide?

N-[5-[(2-methoxyphenyl)carbamoylamino]-2-methylphenyl]-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 607.70 g/mol, XLogP of 7.08, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-methoxyphenyl)carbamoylamino]-2-methylphenyl]-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 134540259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).