1-[[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile

C21H18FN7O — CID 155203572

IUPAC1-[[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile
SMILESCc1cnc(Nc2cnn(CC#N)c2)nc1-c1ccc(OCC2(C#N)CC2)c(F)c1
InChIInChI=1S/C21H18FN7O/c1-14-9-25-20(27-16-10-26-29(11-16)7-6-23)28-19(14)15-2-3-18(17(22)8-15)30-13-21(12-24)4-5-21/h2-3,8-11H,4-5,7,13H2,1H3,(H,25,27,28)
InChIKeyWJQBCLPMUZRFEB-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.74
Rot. Bonds7

About 1-[[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile

1-[[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile (PubChem CID 155203572) has the molecular formula C21H18FN7O and a molecular weight of 403.42 g/mol. Its IUPAC name is 1-[[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile
PubChem CID155203572
Molecular FormulaC21H18FN7O
Molecular Weight403.42 g/mol
Exact Mass403.16
IUPAC Name1-[[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile
SMILESCc1cnc(Nc2cnn(CC#N)c2)nc1-c1ccc(OCC2(C#N)CC2)c(F)c1
InChIInChI=1S/C21H18FN7O/c1-14-9-25-20(27-16-10-26-29(11-16)7-6-23)28-19(14)15-2-3-18(17(22)8-15)30-13-21(12-24)4-5-21/h2-3,8-11H,4-5,7,13H2,1H3,(H,25,27,28)
InChIKeyWJQBCLPMUZRFEB-UHFFFAOYSA-N
XLogP3.74
TPSA112.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile (CID 155203572) is 1-[[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile is Cc1cnc(Nc2cnn(CC#N)c2)nc1-c1ccc(OCC2(C#N)CC2)c(F)c1.
What is the InChIKey of 1-[[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile?
The InChIKey is WJQBCLPMUZRFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7O/c1-14-9-25-20(27-16-10-26-29(11-16)7-6-23)28-19(14)15-2-3-18(17(22)8-15)30-13-21(12-24)4-5-21/h2-3,8-11H,4-5,7,13H2,1H3,(H,25,27,28).
What are the key properties of 1-[[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile?
1-[[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile has a molecular weight of 403.42 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 155203572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).