4-[2-(3-fluoropiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile

C25H24FN7 — CID 123503272

IUPAC4-[2-(3-fluoropiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile
SMILESCNc1nc(N2CCCC(F)C2)nc(-c2ccc(C#N)cc2)c1-c1ccc2nn(C)cc2c1
InChIInChI=1S/C25H24FN7/c1-28-24-22(18-9-10-21-19(12-18)14-32(2)31-21)23(17-7-5-16(13-27)6-8-17)29-25(30-24)33-11-3-4-20(26)15-33/h5-10,12,14,20H,3-4,11,15H2,1-2H3,(H,28,29,30)
InChIKeyUNOFGYNCZBFQGI-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.55
Rot. Bonds4

About 4-[2-(3-fluoropiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile

4-[2-(3-fluoropiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile (PubChem CID 123503272) has the molecular formula C25H24FN7 and a molecular weight of 441.51 g/mol. Its IUPAC name is 4-[2-(3-fluoropiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(3-fluoropiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile
PubChem CID123503272
Molecular FormulaC25H24FN7
Molecular Weight441.51 g/mol
Exact Mass441.21
IUPAC Name4-[2-(3-fluoropiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile
SMILESCNc1nc(N2CCCC(F)C2)nc(-c2ccc(C#N)cc2)c1-c1ccc2nn(C)cc2c1
InChIInChI=1S/C25H24FN7/c1-28-24-22(18-9-10-21-19(12-18)14-32(2)31-21)23(17-7-5-16(13-27)6-8-17)29-25(30-24)33-11-3-4-20(26)15-33/h5-10,12,14,20H,3-4,11,15H2,1-2H3,(H,28,29,30)
InChIKeyUNOFGYNCZBFQGI-UHFFFAOYSA-N
XLogP4.55
TPSA82.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluoropiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-(3-fluoropiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile (CID 123503272) is 4-[2-(3-fluoropiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(3-fluoropiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(3-fluoropiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile is CNc1nc(N2CCCC(F)C2)nc(-c2ccc(C#N)cc2)c1-c1ccc2nn(C)cc2c1.
What is the InChIKey of 4-[2-(3-fluoropiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile?
The InChIKey is UNOFGYNCZBFQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7/c1-28-24-22(18-9-10-21-19(12-18)14-32(2)31-21)23(17-7-5-16(13-27)6-8-17)29-25(30-24)33-11-3-4-20(26)15-33/h5-10,12,14,20H,3-4,11,15H2,1-2H3,(H,28,29,30).
What are the key properties of 4-[2-(3-fluoropiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile?
4-[2-(3-fluoropiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile has a molecular weight of 441.51 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluoropiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 123503272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).