N-(2-aminophenyl)-2-[[6-[(4-ethylpiperazin-1-yl)methyl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C22H28N8OS — CID 171347976

IUPACN-(2-aminophenyl)-2-[[6-[(4-ethylpiperazin-1-yl)methyl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCCN1CCN(Cc2cc(Nc3ncc(C(=O)Nc4ccccc4N)s3)nc(C)n2)CC1
InChIInChI=1S/C22H28N8OS/c1-3-29-8-10-30(11-9-29)14-16-12-20(26-15(2)25-16)28-22-24-13-19(32-22)21(31)27-18-7-5-4-6-17(18)23/h4-7,12-13H,3,8-11,14,23H2,1-2H3,(H,27,31)(H,24,25,26,28)
InChIKeyJXYHYYBXKLTNGG-UHFFFAOYSA-N
MW452.59 g/mol
LogP2.96
Rot. Bonds7

About N-(2-aminophenyl)-2-[[6-[(4-ethylpiperazin-1-yl)methyl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-aminophenyl)-2-[[6-[(4-ethylpiperazin-1-yl)methyl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 171347976) has the molecular formula C22H28N8OS and a molecular weight of 452.59 g/mol. Its IUPAC name is N-(2-aminophenyl)-2-[[6-[(4-ethylpiperazin-1-yl)methyl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-2-[[6-[(4-ethylpiperazin-1-yl)methyl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID171347976
Molecular FormulaC22H28N8OS
Molecular Weight452.59 g/mol
Exact Mass452.21
IUPAC NameN-(2-aminophenyl)-2-[[6-[(4-ethylpiperazin-1-yl)methyl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCCN1CCN(Cc2cc(Nc3ncc(C(=O)Nc4ccccc4N)s3)nc(C)n2)CC1
InChIInChI=1S/C22H28N8OS/c1-3-29-8-10-30(11-9-29)14-16-12-20(26-15(2)25-16)28-22-24-13-19(32-22)21(31)27-18-7-5-4-6-17(18)23/h4-7,12-13H,3,8-11,14,23H2,1-2H3,(H,27,31)(H,24,25,26,28)
InChIKeyJXYHYYBXKLTNGG-UHFFFAOYSA-N
XLogP2.96
TPSA112.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-(2-aminophenyl)-2-[[6-[(4-ethylpiperazin-1-yl)methyl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-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 N-(2-aminophenyl)-2-[[6-[(4-ethylpiperazin-1-yl)methyl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-aminophenyl)-2-[[6-[(4-ethylpiperazin-1-yl)methyl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 171347976) is N-(2-aminophenyl)-2-[[6-[(4-ethylpiperazin-1-yl)methyl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-2-[[6-[(4-ethylpiperazin-1-yl)methyl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-2-[[6-[(4-ethylpiperazin-1-yl)methyl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is CCN1CCN(Cc2cc(Nc3ncc(C(=O)Nc4ccccc4N)s3)nc(C)n2)CC1.
What is the InChIKey of N-(2-aminophenyl)-2-[[6-[(4-ethylpiperazin-1-yl)methyl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is JXYHYYBXKLTNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8OS/c1-3-29-8-10-30(11-9-29)14-16-12-20(26-15(2)25-16)28-22-24-13-19(32-22)21(31)27-18-7-5-4-6-17(18)23/h4-7,12-13H,3,8-11,14,23H2,1-2H3,(H,27,31)(H,24,25,26,28).
What are the key properties of N-(2-aminophenyl)-2-[[6-[(4-ethylpiperazin-1-yl)methyl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-aminophenyl)-2-[[6-[(4-ethylpiperazin-1-yl)methyl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 452.59 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-2-[[6-[(4-ethylpiperazin-1-yl)methyl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 171347976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).