2-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile

C26H27N7O2 — CID 118726563

IUPAC2-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
SMILESCOc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NCCCCO)nc(-c3cccnc3)n2)c1
InChIInChI=1S/C26H27N7O2/c1-18-12-20(14-21(13-18)35-2)25-22(17-33(32-25)10-7-27)23-15-24(29-9-3-4-11-34)31-26(30-23)19-6-5-8-28-16-19/h5-6,8,12-17,34H,3-4,9-11H2,1-2H3,(H,29,30,31)
InChIKeyRYPUXQUIINZHBC-UHFFFAOYSA-N
MW469.55 g/mol
LogP4.09
Rot. Bonds10

About 2-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile

2-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile (PubChem CID 118726563) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 2-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
PubChem CID118726563
Molecular FormulaC26H27N7O2
Molecular Weight469.55 g/mol
Exact Mass469.22
IUPAC Name2-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
SMILESCOc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NCCCCO)nc(-c3cccnc3)n2)c1
InChIInChI=1S/C26H27N7O2/c1-18-12-20(14-21(13-18)35-2)25-22(17-33(32-25)10-7-27)23-15-24(29-9-3-4-11-34)31-26(30-23)19-6-5-8-28-16-19/h5-6,8,12-17,34H,3-4,9-11H2,1-2H3,(H,29,30,31)
InChIKeyRYPUXQUIINZHBC-UHFFFAOYSA-N
XLogP4.09
TPSA121.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile (CID 118726563) is 2-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile is COc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NCCCCO)nc(-c3cccnc3)n2)c1.
What is the InChIKey of 2-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
The InChIKey is RYPUXQUIINZHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-18-12-20(14-21(13-18)35-2)25-22(17-33(32-25)10-7-27)23-15-24(29-9-3-4-11-34)31-26(30-23)19-6-5-8-28-16-19/h5-6,8,12-17,34H,3-4,9-11H2,1-2H3,(H,29,30,31).
What are the key properties of 2-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
2-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile has a molecular weight of 469.55 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 118726563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).