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

C24H23N9O — CID 59588113

IUPAC2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile
SMILESCn1nnc(-c2ccc(Nc3nccc(-c4ccc(N5CCC(O)CC5)c(C#N)c4)n3)cc2)n1
InChIInChI=1S/C24H23N9O/c1-32-30-23(29-31-32)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)
InChIKeyHLLZGVSANOHLPW-UHFFFAOYSA-N
MW453.51 g/mol
LogP2.91
Rot. Bonds5

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

2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 59588113) 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-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile
PubChem CID59588113
Molecular FormulaC24H23N9O
Molecular Weight453.51 g/mol
Exact Mass453.20
IUPAC Name2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile
SMILESCn1nnc(-c2ccc(Nc3nccc(-c4ccc(N5CCC(O)CC5)c(C#N)c4)n3)cc2)n1
InChIInChI=1S/C24H23N9O/c1-32-30-23(29-31-32)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)
InChIKeyHLLZGVSANOHLPW-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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Related Compounds

4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide;N-[4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 158864698
2-(3-hydroxypiperidin-1-yl)-4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-methylpiperazin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-morpholin-4-ylbenzonitrile;4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
CID 159400631
5-[2-[3-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
CID 162138236
5-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1-methylpyrazole-3-carboxamide
CID 56646021
5-[[4-(3,5-dimethoxyphenyl)pyrimidin-2-yl]amino]-2-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 86580826
2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 78320667
2-(cyclopropylmethoxy)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile
CID 67114773
[(2R)-1-[2-cyano-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]pyrrolidin-2-yl] carbamate
CID 118035891
5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
CID 56593541
5-[2-[(3-methyl-1,2-oxazol-5-yl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
CID 56645831
5-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;5-[2-[4-(3-tert-butyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-6-morpholin-4-ylbenzonitrile
CID 159612493
2-chloro-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 25061946

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile (CID 59588113) is 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile is Cn1nnc(-c2ccc(Nc3nccc(-c4ccc(N5CCC(O)CC5)c(C#N)c4)n3)cc2)n1.
What is the InChIKey of 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile?
The InChIKey is HLLZGVSANOHLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N9O/c1-32-30-23(29-31-32)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-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile?
2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(2-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-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 59588113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).