4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]benzonitrile

C22H23F3N8 — CID 118142104

IUPAC4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]benzonitrile
SMILESCNc1nc(N2CCC(N)CC2)nc(-c2ccc(C#N)cc2)c1-c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C22H23F3N8/c1-28-20-18(16-11-29-33(12-16)13-22(23,24)25)19(15-4-2-14(10-26)3-5-15)30-21(31-20)32-8-6-17(27)7-9-32/h2-5,11-12,17H,6-9,13,27H2,1H3,(H,28,30,31)
InChIKeyRWRUIVYQBVYESG-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.41
Rot. Bonds5

About 4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]benzonitrile

4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]benzonitrile (PubChem CID 118142104) has the molecular formula C22H23F3N8 and a molecular weight of 456.48 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]benzonitrile
PubChem CID118142104
Molecular FormulaC22H23F3N8
Molecular Weight456.48 g/mol
Exact Mass456.20
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]benzonitrile
SMILESCNc1nc(N2CCC(N)CC2)nc(-c2ccc(C#N)cc2)c1-c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C22H23F3N8/c1-28-20-18(16-11-29-33(12-16)13-22(23,24)25)19(15-4-2-14(10-26)3-5-15)30-21(31-20)32-8-6-17(27)7-9-32/h2-5,11-12,17H,6-9,13,27H2,1H3,(H,28,30,31)
InChIKeyRWRUIVYQBVYESG-UHFFFAOYSA-N
XLogP3.41
TPSA108.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]benzonitrile (CID 118142104) is 4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]benzonitrile is CNc1nc(N2CCC(N)CC2)nc(-c2ccc(C#N)cc2)c1-c1cnn(CC(F)(F)F)c1.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]benzonitrile?
The InChIKey is RWRUIVYQBVYESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N8/c1-28-20-18(16-11-29-33(12-16)13-22(23,24)25)19(15-4-2-14(10-26)3-5-15)30-21(31-20)32-8-6-17(27)7-9-32/h2-5,11-12,17H,6-9,13,27H2,1H3,(H,28,30,31).
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]benzonitrile?
4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]benzonitrile has a molecular weight of 456.48 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118142104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).