2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]propanenitrile

C17H19F2N5S — CID 139319867

IUPAC2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]propanenitrile
SMILESCc1csc(-c2nc(NC3CCC(F)(F)CC3)cc(C(C)C#N)n2)n1
InChIInChI=1S/C17H19F2N5S/c1-10(8-20)13-7-14(22-12-3-5-17(18,19)6-4-12)24-15(23-13)16-21-11(2)9-25-16/h7,9-10,12H,3-6H2,1-2H3,(H,22,23,24)
InChIKeyYBEAKZYCUSFZOI-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.53
Rot. Bonds4

About 2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]propanenitrile

2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]propanenitrile (PubChem CID 139319867) has the molecular formula C17H19F2N5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]propanenitrile.

Molecular Properties

Compound Name2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]propanenitrile
PubChem CID139319867
Molecular FormulaC17H19F2N5S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]propanenitrile
SMILESCc1csc(-c2nc(NC3CCC(F)(F)CC3)cc(C(C)C#N)n2)n1
InChIInChI=1S/C17H19F2N5S/c1-10(8-20)13-7-14(22-12-3-5-17(18,19)6-4-12)24-15(23-13)16-21-11(2)9-25-16/h7,9-10,12H,3-6H2,1-2H3,(H,22,23,24)
InChIKeyYBEAKZYCUSFZOI-UHFFFAOYSA-N
XLogP4.53
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]propanenitrile 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-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]propanenitrile?
The IUPAC name of 2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]propanenitrile (CID 139319867) is 2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]propanenitrile.
What is the SMILES notation for 2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]propanenitrile?
The canonical SMILES for 2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]propanenitrile is Cc1csc(-c2nc(NC3CCC(F)(F)CC3)cc(C(C)C#N)n2)n1.
What is the InChIKey of 2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]propanenitrile?
The InChIKey is YBEAKZYCUSFZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5S/c1-10(8-20)13-7-14(22-12-3-5-17(18,19)6-4-12)24-15(23-13)16-21-11(2)9-25-16/h7,9-10,12H,3-6H2,1-2H3,(H,22,23,24).
What are the key properties of 2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]propanenitrile?
2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]propanenitrile has a molecular weight of 363.44 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]propanenitrile is sourced from PubChem (CID 139319867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).