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

C25H25N7O2 — CID 118726568

IUPAC2-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
SMILESCc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCCCCO)nc(-c3cccnc3)n2)c1
InChIInChI=1S/C25H25N7O2/c1-17-11-19(13-20(34)12-17)24-21(16-32(31-24)9-6-26)22-14-23(28-8-2-3-10-33)30-25(29-22)18-5-4-7-27-15-18/h4-5,7,11-16,33-34H,2-3,8-10H2,1H3,(H,28,29,30)
InChIKeyVYYSZAXRETVINX-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.79
Rot. Bonds9

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

2-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile (PubChem CID 118726568) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
PubChem CID118726568
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name2-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
SMILESCc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCCCCO)nc(-c3cccnc3)n2)c1
InChIInChI=1S/C25H25N7O2/c1-17-11-19(13-20(34)12-17)24-21(16-32(31-24)9-6-26)22-14-23(28-8-2-3-10-33)30-25(29-22)18-5-4-7-27-15-18/h4-5,7,11-16,33-34H,2-3,8-10H2,1H3,(H,28,29,30)
InChIKeyVYYSZAXRETVINX-UHFFFAOYSA-N
XLogP3.79
TPSA132.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile (CID 118726568) is 2-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-hydroxy-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-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile is Cc1cc(O)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-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
The InChIKey is VYYSZAXRETVINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2/c1-17-11-19(13-20(34)12-17)24-21(16-32(31-24)9-6-26)22-14-23(28-8-2-3-10-33)30-25(29-22)18-5-4-7-27-15-18/h4-5,7,11-16,33-34H,2-3,8-10H2,1H3,(H,28,29,30).
What are the key properties of 2-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
2-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile has a molecular weight of 455.52 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 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-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 118726568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).