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

C24H23N7O2 — CID 118726567

IUPAC2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
SMILESCc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCCCO)nc(-c3cccnc3)n2)c1
InChIInChI=1S/C24H23N7O2/c1-16-10-18(12-19(33)11-16)23-20(15-31(30-23)8-5-25)21-13-22(27-7-3-9-32)29-24(28-21)17-4-2-6-26-14-17/h2,4,6,10-15,32-33H,3,7-9H2,1H3,(H,27,28,29)
InChIKeyKCGNSZSHWLXFFG-UHFFFAOYSA-N
MW441.50 g/mol
LogP3.40
Rot. Bonds8

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

2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile (PubChem CID 118726567) has the molecular formula C24H23N7O2 and a molecular weight of 441.50 g/mol. Its IUPAC name is 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
PubChem CID118726567
Molecular FormulaC24H23N7O2
Molecular Weight441.50 g/mol
Exact Mass441.19
IUPAC Name2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
SMILESCc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCCCO)nc(-c3cccnc3)n2)c1
InChIInChI=1S/C24H23N7O2/c1-16-10-18(12-19(33)11-16)23-20(15-31(30-23)8-5-25)21-13-22(27-7-3-9-32)29-24(28-21)17-4-2-6-26-14-17/h2,4,6,10-15,32-33H,3,7-9H2,1H3,(H,27,28,29)
InChIKeyKCGNSZSHWLXFFG-UHFFFAOYSA-N
XLogP3.40
TPSA132.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 53.40
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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Related Compounds

Crt 0066101
CID 136189563
CRT0066101 Dihydrochloride
CID 136664697
(S)-2-(3-(3-hydroxy-5-methylphenyl)-4-(6-(2-hydroxypropylamino)-2-(pyridin-3-yl)pyrimidin-4-yl)-1H-pyrazol-1-yl)acetonitrile
CID 44517769
3-(1-Methyl-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenol
CID 46205037
3-[3-(7-Amino-2-phenylpyrazolo[4,3-d]pyrimidin-5-yl)propyl]phenol
CID 118708239
3-[7-(1-Methyl-1H-pyrazol-3-yl)-2-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-phenol
CID 24889091
3-(7-(8-Azabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 44225587
2-[3-(3-Hydroxy-5-methylphenyl)-4-(2-pyridin-3-yl-4-pyridinyl)pyrazol-1-yl]acetonitrile
CID 44626349
3-(2-Morpholino-6-(2-(pyridin-4-yl)ethylamino)pyrimidin-4-yl)phenol
CID 51346892
3-(2-Morpholino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl)phenol
CID 52946248
3-(2-Morpholino-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl)phenol
CID 53320906
3-(2-Morpholino-6-(2-(pyridin-2-yl)ethylamino)pyrimidin-4-yl)phenol
CID 53325374

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile (CID 118726567) is 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile is Cc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCCCO)nc(-c3cccnc3)n2)c1.
What is the InChIKey of 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The InChIKey is KCGNSZSHWLXFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2/c1-16-10-18(12-19(33)11-16)23-20(15-31(30-23)8-5-25)21-13-22(27-7-3-9-32)29-24(28-21)17-4-2-6-26-14-17/h2,4,6,10-15,32-33H,3,7-9H2,1H3,(H,27,28,29).
What are the key properties of 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile has a molecular weight of 441.50 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 118726567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).