4-[1-(2-cyclopropylethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-4-methylpyrazol-3-yl]benzonitrile

C25H26N8 — CID 134440128

IUPAC4-[1-(2-cyclopropylethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-4-methylpyrazol-3-yl]benzonitrile
SMILESCc1cc(C)n(-c2cc(Nc3c(C)c(-c4ccc(C#N)cc4)nn3CCC3CC3)ncn2)n1
InChIInChI=1S/C25H26N8/c1-16-12-17(2)33(30-16)23-13-22(27-15-28-23)29-25-18(3)24(21-8-6-20(14-26)7-9-21)31-32(25)11-10-19-4-5-19/h6-9,12-13,15,19H,4-5,10-11H2,1-3H3,(H,27,28,29)
InChIKeyBXZXVEROOJRIAD-UHFFFAOYSA-N
MW438.54 g/mol
LogP4.87
Rot. Bonds7

About 4-[1-(2-cyclopropylethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-4-methylpyrazol-3-yl]benzonitrile

4-[1-(2-cyclopropylethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-4-methylpyrazol-3-yl]benzonitrile (PubChem CID 134440128) has the molecular formula C25H26N8 and a molecular weight of 438.54 g/mol. Its IUPAC name is 4-[1-(2-cyclopropylethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-4-methylpyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(2-cyclopropylethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-4-methylpyrazol-3-yl]benzonitrile
PubChem CID134440128
Molecular FormulaC25H26N8
Molecular Weight438.54 g/mol
Exact Mass438.23
IUPAC Name4-[1-(2-cyclopropylethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-4-methylpyrazol-3-yl]benzonitrile
SMILESCc1cc(C)n(-c2cc(Nc3c(C)c(-c4ccc(C#N)cc4)nn3CCC3CC3)ncn2)n1
InChIInChI=1S/C25H26N8/c1-16-12-17(2)33(30-16)23-13-22(27-15-28-23)29-25-18(3)24(21-8-6-20(14-26)7-9-21)31-32(25)11-10-19-4-5-19/h6-9,12-13,15,19H,4-5,10-11H2,1-3H3,(H,27,28,29)
InChIKeyBXZXVEROOJRIAD-UHFFFAOYSA-N
XLogP4.87
TPSA97.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-cyclopropylethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-4-methylpyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[1-(2-cyclopropylethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-4-methylpyrazol-3-yl]benzonitrile (CID 134440128) is 4-[1-(2-cyclopropylethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-4-methylpyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-(2-cyclopropylethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-4-methylpyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[1-(2-cyclopropylethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-4-methylpyrazol-3-yl]benzonitrile is Cc1cc(C)n(-c2cc(Nc3c(C)c(-c4ccc(C#N)cc4)nn3CCC3CC3)ncn2)n1.
What is the InChIKey of 4-[1-(2-cyclopropylethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-4-methylpyrazol-3-yl]benzonitrile?
The InChIKey is BXZXVEROOJRIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8/c1-16-12-17(2)33(30-16)23-13-22(27-15-28-23)29-25-18(3)24(21-8-6-20(14-26)7-9-21)31-32(25)11-10-19-4-5-19/h6-9,12-13,15,19H,4-5,10-11H2,1-3H3,(H,27,28,29).
What are the key properties of 4-[1-(2-cyclopropylethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-4-methylpyrazol-3-yl]benzonitrile?
4-[1-(2-cyclopropylethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-4-methylpyrazol-3-yl]benzonitrile has a molecular weight of 438.54 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-cyclopropylethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-4-methylpyrazol-3-yl]benzonitrile is sourced from PubChem (CID 134440128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).