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

C24H23ClN8 — CID 142754055

IUPAC4-[5-[[6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-(cyclopropylmethyl)-4-methylpyrazol-3-yl]benzonitrile
SMILESCc1nn(-c2cc(Nc3c(C)c(-c4ccc(C#N)cc4)nn3CC3CC3)ncn2)c(C)c1Cl
InChIInChI=1S/C24H23ClN8/c1-14-23(19-8-6-17(11-26)7-9-19)31-32(12-18-4-5-18)24(14)29-20-10-21(28-13-27-20)33-16(3)22(25)15(2)30-33/h6-10,13,18H,4-5,12H2,1-3H3,(H,27,28,29)
InChIKeyRKFDLLIDKLHVJX-UHFFFAOYSA-N
MW458.96 g/mol
LogP5.13
Rot. Bonds6

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

4-[5-[[6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-(cyclopropylmethyl)-4-methylpyrazol-3-yl]benzonitrile (PubChem CID 142754055) has the molecular formula C24H23ClN8 and a molecular weight of 458.96 g/mol. Its IUPAC name is 4-[5-[[6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-(cyclopropylmethyl)-4-methylpyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[[6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-(cyclopropylmethyl)-4-methylpyrazol-3-yl]benzonitrile
PubChem CID142754055
Molecular FormulaC24H23ClN8
Molecular Weight458.96 g/mol
Exact Mass458.17
IUPAC Name4-[5-[[6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-(cyclopropylmethyl)-4-methylpyrazol-3-yl]benzonitrile
SMILESCc1nn(-c2cc(Nc3c(C)c(-c4ccc(C#N)cc4)nn3CC3CC3)ncn2)c(C)c1Cl
InChIInChI=1S/C24H23ClN8/c1-14-23(19-8-6-17(11-26)7-9-19)31-32(12-18-4-5-18)24(14)29-20-10-21(28-13-27-20)33-16(3)22(25)15(2)30-33/h6-10,13,18H,4-5,12H2,1-3H3,(H,27,28,29)
InChIKeyRKFDLLIDKLHVJX-UHFFFAOYSA-N
XLogP5.13
TPSA97.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.96
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
4-[4-chloro-1-(cyclopropylmethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile
CID 134440557
6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine
CID 134440827
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-(2-cyclopropylethyl)-5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-4-methylpyrazol-3-yl]benzonitrile
CID 134440128
6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-(cyclopropylmethyl)-5-(4-fluorophenyl)-4-methylpyrazol-3-yl]pyrimidin-4-amine
CID 134440006
N-[1-(cyclopropylmethyl)-4-methyl-3-pyridin-4-ylpyrazol-5-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine
CID 134440399
ethyl 1-[6-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
CID 134440867
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-(cyclopropylmethyl)-4-methylpyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[5-[[6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-(cyclopropylmethyl)-4-methylpyrazol-3-yl]benzonitrile (CID 142754055) is 4-[5-[[6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-(cyclopropylmethyl)-4-methylpyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-[[6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-(cyclopropylmethyl)-4-methylpyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-[[6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-(cyclopropylmethyl)-4-methylpyrazol-3-yl]benzonitrile is Cc1nn(-c2cc(Nc3c(C)c(-c4ccc(C#N)cc4)nn3CC3CC3)ncn2)c(C)c1Cl.
What is the InChIKey of 4-[5-[[6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-(cyclopropylmethyl)-4-methylpyrazol-3-yl]benzonitrile?
The InChIKey is RKFDLLIDKLHVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN8/c1-14-23(19-8-6-17(11-26)7-9-19)31-32(12-18-4-5-18)24(14)29-20-10-21(28-13-27-20)33-16(3)22(25)15(2)30-33/h6-10,13,18H,4-5,12H2,1-3H3,(H,27,28,29).
What are the key properties of 4-[5-[[6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-(cyclopropylmethyl)-4-methylpyrazol-3-yl]benzonitrile?
4-[5-[[6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-(cyclopropylmethyl)-4-methylpyrazol-3-yl]benzonitrile has a molecular weight of 458.96 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-(cyclopropylmethyl)-4-methylpyrazol-3-yl]benzonitrile is sourced from PubChem (CID 142754055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).