6-chloro-N-(4,4-difluorocyclohexyl)-5-fluoro-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine

C14H15ClF3N5 — CID 139300460

IUPAC6-chloro-N-(4,4-difluorocyclohexyl)-5-fluoro-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine
SMILESCc1ccn(-c2nc(Cl)c(F)c(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C14H15ClF3N5/c1-8-4-7-23(22-8)13-20-11(15)10(16)12(21-13)19-9-2-5-14(17,18)6-3-9/h4,7,9H,2-3,5-6H2,1H3,(H,19,20,21)
InChIKeySAFQUGLLNJVQQN-UHFFFAOYSA-N
MW345.76 g/mol
LogP3.75
Rot. Bonds3

About 6-chloro-N-(4,4-difluorocyclohexyl)-5-fluoro-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine

6-chloro-N-(4,4-difluorocyclohexyl)-5-fluoro-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine (PubChem CID 139300460) has the molecular formula C14H15ClF3N5 and a molecular weight of 345.76 g/mol. Its IUPAC name is 6-chloro-N-(4,4-difluorocyclohexyl)-5-fluoro-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(4,4-difluorocyclohexyl)-5-fluoro-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine
PubChem CID139300460
Molecular FormulaC14H15ClF3N5
Molecular Weight345.76 g/mol
Exact Mass345.10
IUPAC Name6-chloro-N-(4,4-difluorocyclohexyl)-5-fluoro-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine
SMILESCc1ccn(-c2nc(Cl)c(F)c(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C14H15ClF3N5/c1-8-4-7-23(22-8)13-20-11(15)10(16)12(21-13)19-9-2-5-14(17,18)6-3-9/h4,7,9H,2-3,5-6H2,1H3,(H,19,20,21)
InChIKeySAFQUGLLNJVQQN-UHFFFAOYSA-N
XLogP3.75
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.76
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4,4-difluorocyclohexyl)-5-fluoro-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(4,4-difluorocyclohexyl)-5-fluoro-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine (CID 139300460) is 6-chloro-N-(4,4-difluorocyclohexyl)-5-fluoro-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(4,4-difluorocyclohexyl)-5-fluoro-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(4,4-difluorocyclohexyl)-5-fluoro-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine is Cc1ccn(-c2nc(Cl)c(F)c(NC3CCC(F)(F)CC3)n2)n1.
What is the InChIKey of 6-chloro-N-(4,4-difluorocyclohexyl)-5-fluoro-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine?
The InChIKey is SAFQUGLLNJVQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N5/c1-8-4-7-23(22-8)13-20-11(15)10(16)12(21-13)19-9-2-5-14(17,18)6-3-9/h4,7,9H,2-3,5-6H2,1H3,(H,19,20,21).
What are the key properties of 6-chloro-N-(4,4-difluorocyclohexyl)-5-fluoro-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine?
6-chloro-N-(4,4-difluorocyclohexyl)-5-fluoro-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine has a molecular weight of 345.76 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(4,4-difluorocyclohexyl)-5-fluoro-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 139300460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).