[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl] 2-hydroxyacetate

C16H19F2N5O3 — CID 139300232

IUPAC[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl] 2-hydroxyacetate
SMILESCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC(=O)CO)n2)n1
InChIInChI=1S/C16H19F2N5O3/c1-10-4-7-23(22-10)15-20-12(8-13(21-15)26-14(25)9-24)19-11-2-5-16(17,18)6-3-11/h4,7-8,11,24H,2-3,5-6,9H2,1H3,(H,19,20,21)
InChIKeyZODQRQKHWXGICE-UHFFFAOYSA-N
MW367.36 g/mol
LogP1.86
Rot. Bonds5

About [6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl] 2-hydroxyacetate

[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl] 2-hydroxyacetate (PubChem CID 139300232) has the molecular formula C16H19F2N5O3 and a molecular weight of 367.36 g/mol. Its IUPAC name is [6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl] 2-hydroxyacetate.

Molecular Properties

Compound Name[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl] 2-hydroxyacetate
PubChem CID139300232
Molecular FormulaC16H19F2N5O3
Molecular Weight367.36 g/mol
Exact Mass367.15
IUPAC Name[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl] 2-hydroxyacetate
SMILESCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC(=O)CO)n2)n1
InChIInChI=1S/C16H19F2N5O3/c1-10-4-7-23(22-10)15-20-12(8-13(21-15)26-14(25)9-24)19-11-2-5-16(17,18)6-3-11/h4,7-8,11,24H,2-3,5-6,9H2,1H3,(H,19,20,21)
InChIKeyZODQRQKHWXGICE-UHFFFAOYSA-N
XLogP1.86
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl] 2-hydroxyacetate?
The IUPAC name of [6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl] 2-hydroxyacetate (CID 139300232) is [6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl] 2-hydroxyacetate.
What is the SMILES notation for [6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl] 2-hydroxyacetate?
The canonical SMILES for [6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl] 2-hydroxyacetate is Cc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC(=O)CO)n2)n1.
What is the InChIKey of [6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl] 2-hydroxyacetate?
The InChIKey is ZODQRQKHWXGICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5O3/c1-10-4-7-23(22-10)15-20-12(8-13(21-15)26-14(25)9-24)19-11-2-5-16(17,18)6-3-11/h4,7-8,11,24H,2-3,5-6,9H2,1H3,(H,19,20,21).
What are the key properties of [6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl] 2-hydroxyacetate?
[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl] 2-hydroxyacetate has a molecular weight of 367.36 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl] 2-hydroxyacetate is sourced from PubChem (CID 139300232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).