[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]methanone

C18H23F3N6O — CID 138042212

IUPAC[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCC(C)(C)n1ncc(C(=O)N2CCCC(c3ccnc(N)n3)C2)c1C(F)(F)F
InChIInChI=1S/C18H23F3N6O/c1-17(2,3)27-14(18(19,20)21)12(9-24-27)15(28)26-8-4-5-11(10-26)13-6-7-23-16(22)25-13/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,22,23,25)
InChIKeyADNZFLMIPZGJFV-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.05
Rot. Bonds2

About [3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]methanone

[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]methanone (PubChem CID 138042212) has the molecular formula C18H23F3N6O and a molecular weight of 396.42 g/mol. Its IUPAC name is [3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]methanone
PubChem CID138042212
Molecular FormulaC18H23F3N6O
Molecular Weight396.42 g/mol
Exact Mass396.19
IUPAC Name[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCC(C)(C)n1ncc(C(=O)N2CCCC(c3ccnc(N)n3)C2)c1C(F)(F)F
InChIInChI=1S/C18H23F3N6O/c1-17(2,3)27-14(18(19,20)21)12(9-24-27)15(28)26-8-4-5-11(10-26)13-6-7-23-16(22)25-13/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,22,23,25)
InChIKeyADNZFLMIPZGJFV-UHFFFAOYSA-N
XLogP3.05
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The IUPAC name of [3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]methanone (CID 138042212) is [3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The canonical SMILES for [3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]methanone is CC(C)(C)n1ncc(C(=O)N2CCCC(c3ccnc(N)n3)C2)c1C(F)(F)F.
What is the InChIKey of [3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The InChIKey is ADNZFLMIPZGJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O/c1-17(2,3)27-14(18(19,20)21)12(9-24-27)15(28)26-8-4-5-11(10-26)13-6-7-23-16(22)25-13/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,22,23,25).
What are the key properties of [3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]methanone has a molecular weight of 396.42 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 138042212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).