2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile

C24H23N9O — CID 59588073

IUPAC2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile
SMILESCn1nnnc1-c1ccc(Nc2nccc(-c3ccc(N4CCC(O)CC4)c(C#N)c3)n2)cc1
InChIInChI=1S/C24H23N9O/c1-32-23(29-30-31-32)16-2-5-19(6-3-16)27-24-26-11-8-21(28-24)17-4-7-22(18(14-17)15-25)33-12-9-20(34)10-13-33/h2-8,11,14,20,34H,9-10,12-13H2,1H3,(H,26,27,28)
InChIKeyJPOYGNMJYVXARM-UHFFFAOYSA-N
MW453.51 g/mol
LogP2.91
Rot. Bonds5

About 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile

2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 59588073) has the molecular formula C24H23N9O and a molecular weight of 453.51 g/mol. Its IUPAC name is 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile
PubChem CID59588073
Molecular FormulaC24H23N9O
Molecular Weight453.51 g/mol
Exact Mass453.20
IUPAC Name2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile
SMILESCn1nnnc1-c1ccc(Nc2nccc(-c3ccc(N4CCC(O)CC4)c(C#N)c3)n2)cc1
InChIInChI=1S/C24H23N9O/c1-32-23(29-30-31-32)16-2-5-19(6-3-16)27-24-26-11-8-21(28-24)17-4-7-22(18(14-17)15-25)33-12-9-20(34)10-13-33/h2-8,11,14,20,34H,9-10,12-13H2,1H3,(H,26,27,28)
InChIKeyJPOYGNMJYVXARM-UHFFFAOYSA-N
XLogP2.91
TPSA128.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile (CID 59588073) is 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile is Cn1nnnc1-c1ccc(Nc2nccc(-c3ccc(N4CCC(O)CC4)c(C#N)c3)n2)cc1.
What is the InChIKey of 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile?
The InChIKey is JPOYGNMJYVXARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N9O/c1-32-23(29-30-31-32)16-2-5-19(6-3-16)27-24-26-11-8-21(28-24)17-4-7-22(18(14-17)15-25)33-12-9-20(34)10-13-33/h2-8,11,14,20,34H,9-10,12-13H2,1H3,(H,26,27,28).
What are the key properties of 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile?
2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 453.51 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 59588073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).