6-pyrazol-1-yl-4-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-4,5-diamine

C15H20F3N7 — CID 133486697

IUPAC6-pyrazol-1-yl-4-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-4,5-diamine
SMILESNc1c(NCC2CCN(CC(F)(F)F)CC2)ncnc1-n1cccn1
InChIInChI=1S/C15H20F3N7/c16-15(17,18)9-24-6-2-11(3-7-24)8-20-13-12(19)14(22-10-21-13)25-5-1-4-23-25/h1,4-5,10-11H,2-3,6-9,19H2,(H,20,21,22)
InChIKeyZYXIYNBOLWKUAE-UHFFFAOYSA-N
MW355.37 g/mol
LogP1.93
Rot. Bonds5

About 6-pyrazol-1-yl-4-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-4,5-diamine

6-pyrazol-1-yl-4-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-4,5-diamine (PubChem CID 133486697) has the molecular formula C15H20F3N7 and a molecular weight of 355.37 g/mol. Its IUPAC name is 6-pyrazol-1-yl-4-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-pyrazol-1-yl-4-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-4,5-diamine
PubChem CID133486697
Molecular FormulaC15H20F3N7
Molecular Weight355.37 g/mol
Exact Mass355.17
IUPAC Name6-pyrazol-1-yl-4-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-4,5-diamine
SMILESNc1c(NCC2CCN(CC(F)(F)F)CC2)ncnc1-n1cccn1
InChIInChI=1S/C15H20F3N7/c16-15(17,18)9-24-6-2-11(3-7-24)8-20-13-12(19)14(22-10-21-13)25-5-1-4-23-25/h1,4-5,10-11H,2-3,6-9,19H2,(H,20,21,22)
InChIKeyZYXIYNBOLWKUAE-UHFFFAOYSA-N
XLogP1.93
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-pyrazol-1-yl-4-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-4,5-diamine?
The IUPAC name of 6-pyrazol-1-yl-4-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-4,5-diamine (CID 133486697) is 6-pyrazol-1-yl-4-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 6-pyrazol-1-yl-4-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-4,5-diamine?
The canonical SMILES for 6-pyrazol-1-yl-4-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-4,5-diamine is Nc1c(NCC2CCN(CC(F)(F)F)CC2)ncnc1-n1cccn1.
What is the InChIKey of 6-pyrazol-1-yl-4-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-4,5-diamine?
The InChIKey is ZYXIYNBOLWKUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N7/c16-15(17,18)9-24-6-2-11(3-7-24)8-20-13-12(19)14(22-10-21-13)25-5-1-4-23-25/h1,4-5,10-11H,2-3,6-9,19H2,(H,20,21,22).
What are the key properties of 6-pyrazol-1-yl-4-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-4,5-diamine?
6-pyrazol-1-yl-4-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-4,5-diamine has a molecular weight of 355.37 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyrazol-1-yl-4-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 133486697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).