N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(E)-4-cyclohexa-1,5-dien-1-yl-2-(1,3-dioxoisoindol-2-yl)but-3-enyl]piperazin-1-yl]pyrimidine-5-carboxamide

C37H35N7O3S — CID 143507235

About N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(E)-4-cyclohexa-1,5-dien-1-yl-2-(1,3-dioxoisoindol-2-yl)but-3-enyl]piperazin-1-yl]pyrimidine-5-carboxamide

N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(E)-4-cyclohexa-1,5-dien-1-yl-2-(1,3-dioxoisoindol-2-yl)but-3-enyl]piperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 143507235) has the molecular formula C37H35N7O3S and a molecular weight of 657.80 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(E)-4-cyclohexa-1,5-dien-1-yl-2-(1,3-dioxoisoindol-2-yl)but-3-enyl]piperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(E)-4-cyclohexa-1,5-dien-1-yl-2-(1,3-dioxoisoindol-2-yl)but-3-enyl]piperazin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 143507235
• Molecular Formula: C37H35N7O3S
• Molecular Weight: 657.80 g/mol
• Exact Mass: 657.25
• IUPAC Name: N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(E)-4-cyclohexa-1,5-dien-1-yl-2-(1,3-dioxoisoindol-2-yl)but-3-enyl]piperazin-1-yl]pyrimidine-5-carboxamide
• SMILES: Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(N2CCN(CC(/C=C/C3=CCCC=C3)N3C(=O)c4ccccc4C3=O)CC2)nc1
• InChI: InChI=1S/C37H35N7O3S/c38-31-15-13-26(33-11-6-20-48-33)21-32(31)41-34(45)27-22-39-37(40-23-27)43-18-16-42(17-19-43)24-28(14-12-25-7-2-1-3-8-25)44-35(46)29-9-4-5-10-30(29)36(44)47/h2,4-15,20-23,28H,1,3,16-19,24,38H2,(H,41,45)/b14-12+
• InChIKey: SQLQOVMAOWYIES-WYMLVPIESA-N
• XLogP: 5.66
• TPSA: 124.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.80
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(E)-4-cyclohexa-1,5-dien-1-yl-2-(1,3-dioxoisoindol-2-yl)but-3-enyl]piperazin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(E)-4-cyclohexa-1,5-dien-1-yl-2-(1,3-dioxoisoindol-2-yl)but-3-enyl]piperazin-1-yl]pyrimidine-5-carboxamide (CID 143507235) is N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(E)-4-cyclohexa-1,5-dien-1-yl-2-(1,3-dioxoisoindol-2-yl)but-3-enyl]piperazin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(E)-4-cyclohexa-1,5-dien-1-yl-2-(1,3-dioxoisoindol-2-yl)but-3-enyl]piperazin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(E)-4-cyclohexa-1,5-dien-1-yl-2-(1,3-dioxoisoindol-2-yl)but-3-enyl]piperazin-1-yl]pyrimidine-5-carboxamide is Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(N2CCN(CC(/C=C/C3=CCCC=C3)N3C(=O)c4ccccc4C3=O)CC2)nc1.

What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(E)-4-cyclohexa-1,5-dien-1-yl-2-(1,3-dioxoisoindol-2-yl)but-3-enyl]piperazin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is SQLQOVMAOWYIES-WYMLVPIESA-N. The full InChI is InChI=1S/C37H35N7O3S/c38-31-15-13-26(33-11-6-20-48-33)21-32(31)41-34(45)27-22-39-37(40-23-27)43-18-16-42(17-19-43)24-28(14-12-25-7-2-1-3-8-25)44-35(46)29-9-4-5-10-30(29)36(44)47/h2,4-15,20-23,28H,1,3,16-19,24,38H2,(H,41,45)/b14-12+.

What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(E)-4-cyclohexa-1,5-dien-1-yl-2-(1,3-dioxoisoindol-2-yl)but-3-enyl]piperazin-1-yl]pyrimidine-5-carboxamide?

N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(E)-4-cyclohexa-1,5-dien-1-yl-2-(1,3-dioxoisoindol-2-yl)but-3-enyl]piperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 657.80 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(E)-4-cyclohexa-1,5-dien-1-yl-2-(1,3-dioxoisoindol-2-yl)but-3-enyl]piperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 143507235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).