4-[4-chloro-1-(cyclopropylmethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile

C23H21ClN8 — CID 134440557

IUPAC4-[4-chloro-1-(cyclopropylmethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile
SMILESCc1cc(C)n(-c2cc(Nc3c(Cl)c(-c4ccc(C#N)cc4)nn3CC3CC3)ncn2)n1
InChIInChI=1S/C23H21ClN8/c1-14-9-15(2)32(29-14)20-10-19(26-13-27-20)28-23-21(24)22(30-31(23)12-17-3-4-17)18-7-5-16(11-25)6-8-18/h5-10,13,17H,3-4,12H2,1-2H3,(H,26,27,28)
InChIKeyRIQMSGDGWSROBG-UHFFFAOYSA-N
MW444.93 g/mol
LogP4.82
Rot. Bonds6

About 4-[4-chloro-1-(cyclopropylmethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile

4-[4-chloro-1-(cyclopropylmethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile (PubChem CID 134440557) has the molecular formula C23H21ClN8 and a molecular weight of 444.93 g/mol. Its IUPAC name is 4-[4-chloro-1-(cyclopropylmethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-chloro-1-(cyclopropylmethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile
PubChem CID134440557
Molecular FormulaC23H21ClN8
Molecular Weight444.93 g/mol
Exact Mass444.16
IUPAC Name4-[4-chloro-1-(cyclopropylmethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile
SMILESCc1cc(C)n(-c2cc(Nc3c(Cl)c(-c4ccc(C#N)cc4)nn3CC3CC3)ncn2)n1
InChIInChI=1S/C23H21ClN8/c1-14-9-15(2)32(29-14)20-10-19(26-13-27-20)28-23-21(24)22(30-31(23)12-17-3-4-17)18-7-5-16(11-25)6-8-18/h5-10,13,17H,3-4,12H2,1-2H3,(H,26,27,28)
InChIKeyRIQMSGDGWSROBG-UHFFFAOYSA-N
XLogP4.82
TPSA97.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.93
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-[[6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-(cyclopropylmethyl)-4-methylpyrazol-3-yl]benzonitrile
CID 142754055
4-[1-(2-cyclopropylethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-4-methylpyrazol-3-yl]benzonitrile
CID 134440128
N-[1-(cyclopropylmethyl)-4-methyl-3-pyridin-4-ylpyrazol-5-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine
CID 134440399
6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-(cyclopropylmethyl)-4-methyl-3-(6-methyl-3-pyridinyl)pyrazol-5-yl]pyrimidin-4-amine
CID 134440835
N-[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine
CID 142754035
6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine
CID 134440827
N-[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine
CID 134440183
N-[1-(cyclopropylmethyl)-3-[4-(difluoromethoxy)phenyl]-4-methylpyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine
CID 142754146
2-[1-[6-[[1-(cyclopropylmethyl)-4-methyl-3-(4-methylphenyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]propan-2-ol
CID 134440886
4-[1-(cyclopropylmethyl)-5-[[6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile
CID 161351126
4-[1-(cyclopropylmethyl)-5-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile
CID 160815385
4-[3-[[6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-4-methylpyrazol-5-yl]benzonitrile
CID 142754122

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-1-(cyclopropylmethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[4-chloro-1-(cyclopropylmethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile (CID 134440557) is 4-[4-chloro-1-(cyclopropylmethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[4-chloro-1-(cyclopropylmethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[4-chloro-1-(cyclopropylmethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile is Cc1cc(C)n(-c2cc(Nc3c(Cl)c(-c4ccc(C#N)cc4)nn3CC3CC3)ncn2)n1.
What is the InChIKey of 4-[4-chloro-1-(cyclopropylmethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile?
The InChIKey is RIQMSGDGWSROBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN8/c1-14-9-15(2)32(29-14)20-10-19(26-13-27-20)28-23-21(24)22(30-31(23)12-17-3-4-17)18-7-5-16(11-25)6-8-18/h5-10,13,17H,3-4,12H2,1-2H3,(H,26,27,28).
What are the key properties of 4-[4-chloro-1-(cyclopropylmethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile?
4-[4-chloro-1-(cyclopropylmethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile has a molecular weight of 444.93 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-1-(cyclopropylmethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 134440557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).