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

C33H40N8OS — CID 59777073

IUPAC5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide
SMILESCN1CCN(CC(NC(=O)c2ccc(-c3ccnc(Nc4cccc(N5CCN(C)CC5)c4)n3)s2)c2ccccc2)CC1
InChIInChI=1S/C33H40N8OS/c1-38-15-19-40(20-16-38)24-29(25-7-4-3-5-8-25)36-32(42)31-12-11-30(43-31)28-13-14-34-33(37-28)35-26-9-6-10-27(23-26)41-21-17-39(2)18-22-41/h3-14,23,29H,15-22,24H2,1-2H3,(H,36,42)(H,34,35,37)
InChIKeyJKCLVJZQKZGIQX-UHFFFAOYSA-N
MW596.81 g/mol
LogP4.42
Rot. Bonds9

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

5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide (PubChem CID 59777073) has the molecular formula C33H40N8OS and a molecular weight of 596.81 g/mol. Its IUPAC name is 5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide
PubChem CID59777073
Molecular FormulaC33H40N8OS
Molecular Weight596.81 g/mol
Exact Mass596.30
IUPAC Name5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide
SMILESCN1CCN(CC(NC(=O)c2ccc(-c3ccnc(Nc4cccc(N5CCN(C)CC5)c4)n3)s2)c2ccccc2)CC1
InChIInChI=1S/C33H40N8OS/c1-38-15-19-40(20-16-38)24-29(25-7-4-3-5-8-25)36-32(42)31-12-11-30(43-31)28-13-14-34-33(37-28)35-26-9-6-10-27(23-26)41-21-17-39(2)18-22-41/h3-14,23,29H,15-22,24H2,1-2H3,(H,36,42)(H,34,35,37)
InChIKeyJKCLVJZQKZGIQX-UHFFFAOYSA-N
XLogP4.42
TPSA79.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.81
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide?
The IUPAC name of 5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide (CID 59777073) is 5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide is CN1CCN(CC(NC(=O)c2ccc(-c3ccnc(Nc4cccc(N5CCN(C)CC5)c4)n3)s2)c2ccccc2)CC1.
What is the InChIKey of 5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide?
The InChIKey is JKCLVJZQKZGIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8OS/c1-38-15-19-40(20-16-38)24-29(25-7-4-3-5-8-25)36-32(42)31-12-11-30(43-31)28-13-14-34-33(37-28)35-26-9-6-10-27(23-26)41-21-17-39(2)18-22-41/h3-14,23,29H,15-22,24H2,1-2H3,(H,36,42)(H,34,35,37).
What are the key properties of 5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide?
5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide has a molecular weight of 596.81 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide is sourced from PubChem (CID 59777073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).