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

C25H25N7O — CID 118726566

IUPAC2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
SMILESCc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCC(C)C)nc(-c3cccnc3)n2)c1
InChIInChI=1S/C25H25N7O/c1-16(2)13-28-23-12-22(29-25(30-23)18-5-4-7-27-14-18)21-15-32(8-6-26)31-24(21)19-9-17(3)10-20(33)11-19/h4-5,7,9-12,14-16,33H,8,13H2,1-3H3,(H,28,29,30)
InChIKeyXJRJCELFAXDLRC-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.67
Rot. Bonds7

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

2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile (PubChem CID 118726566) has the molecular formula C25H25N7O and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
PubChem CID118726566
Molecular FormulaC25H25N7O
Molecular Weight439.52 g/mol
Exact Mass439.21
IUPAC Name2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
SMILESCc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCC(C)C)nc(-c3cccnc3)n2)c1
InChIInChI=1S/C25H25N7O/c1-16(2)13-28-23-12-22(29-25(30-23)18-5-4-7-27-14-18)21-15-32(8-6-26)31-24(21)19-9-17(3)10-20(33)11-19/h4-5,7,9-12,14-16,33H,8,13H2,1-3H3,(H,28,29,30)
InChIKeyXJRJCELFAXDLRC-UHFFFAOYSA-N
XLogP4.67
TPSA112.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile (CID 118726566) is 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile is Cc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCC(C)C)nc(-c3cccnc3)n2)c1.
What is the InChIKey of 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The InChIKey is XJRJCELFAXDLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O/c1-16(2)13-28-23-12-22(29-25(30-23)18-5-4-7-27-14-18)21-15-32(8-6-26)31-24(21)19-9-17(3)10-20(33)11-19/h4-5,7,9-12,14-16,33H,8,13H2,1-3H3,(H,28,29,30).
What are the key properties of 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile has a molecular weight of 439.52 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 118726566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).