4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile

C25H25N7O — CID 118142151

IUPAC4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile
SMILESCOc1nc(N2CCC(N)CC2)nc(-c2ccc(C#N)cc2)c1-c1ccc2nn(C)cc2c1
InChIInChI=1S/C25H25N7O/c1-31-15-19-13-18(7-8-21(19)30-31)22-23(17-5-3-16(14-26)4-6-17)28-25(29-24(22)33-2)32-11-9-20(27)10-12-32/h3-8,13,15,20H,9-12,27H2,1-2H3
InChIKeyTVMRBHUCDUNRPY-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.51
Rot. Bonds4

About 4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile

4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile (PubChem CID 118142151) has the molecular formula C25H25N7O and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile
PubChem CID118142151
Molecular FormulaC25H25N7O
Molecular Weight439.52 g/mol
Exact Mass439.21
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile
SMILESCOc1nc(N2CCC(N)CC2)nc(-c2ccc(C#N)cc2)c1-c1ccc2nn(C)cc2c1
InChIInChI=1S/C25H25N7O/c1-31-15-19-13-18(7-8-21(19)30-31)22-23(17-5-3-16(14-26)4-6-17)28-25(29-24(22)33-2)32-11-9-20(27)10-12-32/h3-8,13,15,20H,9-12,27H2,1-2H3
InChIKeyTVMRBHUCDUNRPY-UHFFFAOYSA-N
XLogP3.51
TPSA105.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile (CID 118142151) is 4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile is COc1nc(N2CCC(N)CC2)nc(-c2ccc(C#N)cc2)c1-c1ccc2nn(C)cc2c1.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile?
The InChIKey is TVMRBHUCDUNRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O/c1-31-15-19-13-18(7-8-21(19)30-31)22-23(17-5-3-16(14-26)4-6-17)28-25(29-24(22)33-2)32-11-9-20(27)10-12-32/h3-8,13,15,20H,9-12,27H2,1-2H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile?
4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile has a molecular weight of 439.52 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118142151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).