2-(1-methylpyrazol-4-yl)-N-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine

C24H23F3N6O — CID 156578525

IUPAC2-(1-methylpyrazol-4-yl)-N-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine
SMILESCC(C)Oc1ccc(-c2cnc(CNc3cc(-c4cnn(C)c4)nc(C(F)(F)F)c3)nc2)cc1
InChIInChI=1S/C24H23F3N6O/c1-15(2)34-20-6-4-16(5-7-20)17-10-29-23(30-11-17)13-28-19-8-21(18-12-31-33(3)14-18)32-22(9-19)24(25,26)27/h4-12,14-15H,13H2,1-3H3,(H,28,32)
InChIKeyBFDGAAKVZSOAFP-UHFFFAOYSA-N
MW468.48 g/mol
LogP5.36
Rot. Bonds7

About 2-(1-methylpyrazol-4-yl)-N-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine

2-(1-methylpyrazol-4-yl)-N-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine (PubChem CID 156578525) has the molecular formula C24H23F3N6O and a molecular weight of 468.48 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-N-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-N-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine
PubChem CID156578525
Molecular FormulaC24H23F3N6O
Molecular Weight468.48 g/mol
Exact Mass468.19
IUPAC Name2-(1-methylpyrazol-4-yl)-N-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine
SMILESCC(C)Oc1ccc(-c2cnc(CNc3cc(-c4cnn(C)c4)nc(C(F)(F)F)c3)nc2)cc1
InChIInChI=1S/C24H23F3N6O/c1-15(2)34-20-6-4-16(5-7-20)17-10-29-23(30-11-17)13-28-19-8-21(18-12-31-33(3)14-18)32-22(9-19)24(25,26)27/h4-12,14-15H,13H2,1-3H3,(H,28,32)
InChIKeyBFDGAAKVZSOAFP-UHFFFAOYSA-N
XLogP5.36
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-N-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-N-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine (CID 156578525) is 2-(1-methylpyrazol-4-yl)-N-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-N-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-N-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine is CC(C)Oc1ccc(-c2cnc(CNc3cc(-c4cnn(C)c4)nc(C(F)(F)F)c3)nc2)cc1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-N-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine?
The InChIKey is BFDGAAKVZSOAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O/c1-15(2)34-20-6-4-16(5-7-20)17-10-29-23(30-11-17)13-28-19-8-21(18-12-31-33(3)14-18)32-22(9-19)24(25,26)27/h4-12,14-15H,13H2,1-3H3,(H,28,32).
What are the key properties of 2-(1-methylpyrazol-4-yl)-N-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine?
2-(1-methylpyrazol-4-yl)-N-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine has a molecular weight of 468.48 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-N-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]methyl]-6-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 156578525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).