N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-(1-pyrazol-1-ylethyl)pyrimidin-4-amine

C19H22F2N6S — CID 139300433

IUPACN-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-(1-pyrazol-1-ylethyl)pyrimidin-4-amine
SMILESCc1csc(-c2nc(NC3CCC(F)(F)CC3)cc(C(C)n3cccn3)n2)n1
InChIInChI=1S/C19H22F2N6S/c1-12-11-28-18(23-12)17-25-15(13(2)27-9-3-8-22-27)10-16(26-17)24-14-4-6-19(20,21)7-5-14/h3,8-11,13-14H,4-7H2,1-2H3,(H,24,25,26)
InChIKeyCGJVVVDMZDEBCJ-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.70
Rot. Bonds5

About N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-(1-pyrazol-1-ylethyl)pyrimidin-4-amine

N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-(1-pyrazol-1-ylethyl)pyrimidin-4-amine (PubChem CID 139300433) has the molecular formula C19H22F2N6S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-(1-pyrazol-1-ylethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-(1-pyrazol-1-ylethyl)pyrimidin-4-amine
PubChem CID139300433
Molecular FormulaC19H22F2N6S
Molecular Weight404.49 g/mol
Exact Mass404.16
IUPAC NameN-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-(1-pyrazol-1-ylethyl)pyrimidin-4-amine
SMILESCc1csc(-c2nc(NC3CCC(F)(F)CC3)cc(C(C)n3cccn3)n2)n1
InChIInChI=1S/C19H22F2N6S/c1-12-11-28-18(23-12)17-25-15(13(2)27-9-3-8-22-27)10-16(26-17)24-14-4-6-19(20,21)7-5-14/h3,8-11,13-14H,4-7H2,1-2H3,(H,24,25,26)
InChIKeyCGJVVVDMZDEBCJ-UHFFFAOYSA-N
XLogP4.70
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-(1-pyrazol-1-ylethyl)pyrimidin-4-amine?
The IUPAC name of N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-(1-pyrazol-1-ylethyl)pyrimidin-4-amine (CID 139300433) is N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-(1-pyrazol-1-ylethyl)pyrimidin-4-amine.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-(1-pyrazol-1-ylethyl)pyrimidin-4-amine?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-(1-pyrazol-1-ylethyl)pyrimidin-4-amine is Cc1csc(-c2nc(NC3CCC(F)(F)CC3)cc(C(C)n3cccn3)n2)n1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-(1-pyrazol-1-ylethyl)pyrimidin-4-amine?
The InChIKey is CGJVVVDMZDEBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N6S/c1-12-11-28-18(23-12)17-25-15(13(2)27-9-3-8-22-27)10-16(26-17)24-14-4-6-19(20,21)7-5-14/h3,8-11,13-14H,4-7H2,1-2H3,(H,24,25,26).
What are the key properties of N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-(1-pyrazol-1-ylethyl)pyrimidin-4-amine?
N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-(1-pyrazol-1-ylethyl)pyrimidin-4-amine has a molecular weight of 404.49 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-(1-pyrazol-1-ylethyl)pyrimidin-4-amine is sourced from PubChem (CID 139300433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).