N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]-2-phenylacetamide

C37H38N6OS — CID 118341800

About N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]-2-phenylacetamide

N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]-2-phenylacetamide (PubChem CID 118341800) has the molecular formula C37H38N6OS and a molecular weight of 614.82 g/mol. Its IUPAC name is N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]-2-phenylacetamide
• PubChem CID: 118341800
• Molecular Formula: C37H38N6OS
• Molecular Weight: 614.82 g/mol
• Exact Mass: 614.28
• IUPAC Name: N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]-2-phenylacetamide
• SMILES: CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6ccccc6)c5)sc5c4CCC5)n3)cc2)CC1
• InChI: InChI=1S/C37H38N6OS/c1-2-42-20-22-43(23-21-42)30-16-14-28(15-17-30)40-37-38-19-18-32(41-37)35-31-12-7-13-33(31)45-36(35)27-10-6-11-29(25-27)39-34(44)24-26-8-4-3-5-9-26/h3-6,8-11,14-19,25H,2,7,12-13,20-24H2,1H3,(H,39,44)(H,38,40,41)
• InChIKey: GNHAWODBNUIRQT-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.82
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]-2-phenylacetamide?

The IUPAC name of N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]-2-phenylacetamide (CID 118341800) is N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]-2-phenylacetamide.

What is the SMILES notation for N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]-2-phenylacetamide?

The canonical SMILES for N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]-2-phenylacetamide is CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6ccccc6)c5)sc5c4CCC5)n3)cc2)CC1.

What is the InChIKey of N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]-2-phenylacetamide?

The InChIKey is GNHAWODBNUIRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N6OS/c1-2-42-20-22-43(23-21-42)30-16-14-28(15-17-30)40-37-38-19-18-32(41-37)35-31-12-7-13-33(31)45-36(35)27-10-6-11-29(25-27)39-34(44)24-26-8-4-3-5-9-26/h3-6,8-11,14-19,25H,2,7,12-13,20-24H2,1H3,(H,39,44)(H,38,40,41).

What are the key properties of N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]-2-phenylacetamide?

N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]-2-phenylacetamide has a molecular weight of 614.82 g/mol, XLogP of 7.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]-2-phenylacetamide is sourced from PubChem (CID 118341800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).