2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazole-6-carbonitrile

C25H24N6OS — CID 46912279

IUPAC2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazole-6-carbonitrile
SMILESN#Cc1ccc2nc(Nc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2c1
InChIInChI=1S/C25H24N6OS/c26-15-17-6-11-21-22(13-17)33-25(29-21)31-23-14-19(12-16-4-2-1-3-5-16)28-24(30-23)27-18-7-9-20(32)10-8-18/h1-6,11,13-14,18,20,32H,7-10,12H2,(H2,27,28,29,30,31)
InChIKeyQVMGDDAULZLNOQ-UHFFFAOYSA-N
MW456.58 g/mol
LogP5.01
Rot. Bonds6

About 2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazole-6-carbonitrile

2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazole-6-carbonitrile (PubChem CID 46912279) has the molecular formula C25H24N6OS and a molecular weight of 456.58 g/mol. Its IUPAC name is 2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazole-6-carbonitrile.

Molecular Properties

Compound Name2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazole-6-carbonitrile
PubChem CID46912279
Molecular FormulaC25H24N6OS
Molecular Weight456.58 g/mol
Exact Mass456.17
IUPAC Name2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazole-6-carbonitrile
SMILESN#Cc1ccc2nc(Nc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2c1
InChIInChI=1S/C25H24N6OS/c26-15-17-6-11-21-22(13-17)33-25(29-21)31-23-14-19(12-16-4-2-1-3-5-16)28-24(30-23)27-18-7-9-20(32)10-8-18/h1-6,11,13-14,18,20,32H,7-10,12H2,(H2,27,28,29,30,31)
InChIKeyQVMGDDAULZLNOQ-UHFFFAOYSA-N
XLogP5.01
TPSA106.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazole-6-carbonitrile 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 2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazole-6-carbonitrile?
The IUPAC name of 2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazole-6-carbonitrile (CID 46912279) is 2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazole-6-carbonitrile.
What is the SMILES notation for 2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazole-6-carbonitrile?
The canonical SMILES for 2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazole-6-carbonitrile is N#Cc1ccc2nc(Nc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2c1.
What is the InChIKey of 2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazole-6-carbonitrile?
The InChIKey is QVMGDDAULZLNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6OS/c26-15-17-6-11-21-22(13-17)33-25(29-21)31-23-14-19(12-16-4-2-1-3-5-16)28-24(30-23)27-18-7-9-20(32)10-8-18/h1-6,11,13-14,18,20,32H,7-10,12H2,(H2,27,28,29,30,31).
What are the key properties of 2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazole-6-carbonitrile?
2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazole-6-carbonitrile has a molecular weight of 456.58 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazole-6-carbonitrile is sourced from PubChem (CID 46912279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).