N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine

C23H27N7S — CID 71163646

IUPACN'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
SMILESCc1cc(C)cc(Nc2nccc(C3=NCC(NCCNCc4cccnc4)S3)n2)c1
InChIInChI=1S/C23H27N7S/c1-16-10-17(2)12-19(11-16)29-23-27-7-5-20(30-23)22-28-15-21(31-22)26-9-8-25-14-18-4-3-6-24-13-18/h3-7,10-13,21,25-26H,8-9,14-15H2,1-2H3,(H,27,29,30)
InChIKeyMWKCWAYDRFGPLQ-UHFFFAOYSA-N
MW433.59 g/mol
LogP3.43
Rot. Bonds9

About N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine

N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine (PubChem CID 71163646) has the molecular formula C23H27N7S and a molecular weight of 433.59 g/mol. Its IUPAC name is N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
PubChem CID71163646
Molecular FormulaC23H27N7S
Molecular Weight433.59 g/mol
Exact Mass433.20
IUPAC NameN'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
SMILESCc1cc(C)cc(Nc2nccc(C3=NCC(NCCNCc4cccnc4)S3)n2)c1
InChIInChI=1S/C23H27N7S/c1-16-10-17(2)12-19(11-16)29-23-27-7-5-20(30-23)22-28-15-21(31-22)26-9-8-25-14-18-4-3-6-24-13-18/h3-7,10-13,21,25-26H,8-9,14-15H2,1-2H3,(H,27,29,30)
InChIKeyMWKCWAYDRFGPLQ-UHFFFAOYSA-N
XLogP3.43
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine with MolForge

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

Launch Full Analysis

Related Compounds

N-(3,5-dimethylphenyl)-4-[5-[(pyridin-3-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[5-[(pyridin-4-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine
CID 157186090
N-(3,5-dimethylphenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine
CID 58974728
N'-(5-methylpyrimidin-2-yl)-N-(pyridin-3-ylmethyl)propane-1,3-diamine
CID 63256061
4-[4-(aminomethyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 11209142
N-(pyridin-3-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine
CID 63255523
4-(2-bromo-1,3-thiazol-4-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 11233745
ethane;N-(3-methylphenyl)-4-pyridin-3-ylpyrimidin-2-amine
CID 90795343
2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893482
3-bromo-5-methyl-N-(pyridin-3-ylmethyl)aniline
CID 104938265
2-(2-methyl-1,3-thiazol-5-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 115747393
N-(3,5-dimethylphenyl)-4-thiophen-3-ylpyrimidin-2-amine
CID 15653050
N-(3,5-dimethylphenyl)-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine
CID 11280419

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine (CID 71163646) is N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine is Cc1cc(C)cc(Nc2nccc(C3=NCC(NCCNCc4cccnc4)S3)n2)c1.
What is the InChIKey of N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine?
The InChIKey is MWKCWAYDRFGPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7S/c1-16-10-17(2)12-19(11-16)29-23-27-7-5-20(30-23)22-28-15-21(31-22)26-9-8-25-14-18-4-3-6-24-13-18/h3-7,10-13,21,25-26H,8-9,14-15H2,1-2H3,(H,27,29,30).
What are the key properties of N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine?
N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine has a molecular weight of 433.59 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 71163646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).