5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile

C21H18ClN7 — CID 108778840

IUPAC5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile
SMILESCc1cc(C)c2nc(-n3ncc(C#N)c3Nc3cc(C)nc(Cl)n3)cc(C)c2c1
InChIInChI=1S/C21H18ClN7/c1-11-5-13(3)19-16(6-11)12(2)7-18(28-19)29-20(15(9-23)10-24-29)26-17-8-14(4)25-21(22)27-17/h5-8,10H,1-4H3,(H,25,26,27)
InChIKeyJRONRONKXLHAPZ-UHFFFAOYSA-N
MW403.88 g/mol
LogP4.71
Rot. Bonds3

About 5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile

5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile (PubChem CID 108778840) has the molecular formula C21H18ClN7 and a molecular weight of 403.88 g/mol. Its IUPAC name is 5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile
PubChem CID108778840
Molecular FormulaC21H18ClN7
Molecular Weight403.88 g/mol
Exact Mass403.13
IUPAC Name5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile
SMILESCc1cc(C)c2nc(-n3ncc(C#N)c3Nc3cc(C)nc(Cl)n3)cc(C)c2c1
InChIInChI=1S/C21H18ClN7/c1-11-5-13(3)19-16(6-11)12(2)7-18(28-19)29-20(15(9-23)10-24-29)26-17-8-14(4)25-21(22)27-17/h5-8,10H,1-4H3,(H,25,26,27)
InChIKeyJRONRONKXLHAPZ-UHFFFAOYSA-N
XLogP4.71
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.88
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carbonitrile
CID 108779302
5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile
CID 108778836
5-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile
CID 108779233
2-(4-bromophenyl)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]acetamide
CID 108746813
3-(4-chlorophenoxy)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]propanamide
CID 108746786
N'-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-N-(4-fluorophenyl)butanediamide
CID 108768998
3-[butyl(methyl)amino]-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]propanamide
CID 108746807
1-(4,8-dimethylquinolin-2-yl)-5-[(6-phenylpyrimidin-4-yl)amino]pyrazole-4-carbonitrile
CID 108779201
5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile
CID 108779236
N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-1,3-benzoxazole-5-carboxamide
CID 108806804
N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenyl)-4-oxobutanamide
CID 108746806
N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 108768995

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile?
The IUPAC name of 5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile (CID 108778840) is 5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile is Cc1cc(C)c2nc(-n3ncc(C#N)c3Nc3cc(C)nc(Cl)n3)cc(C)c2c1.
What is the InChIKey of 5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile?
The InChIKey is JRONRONKXLHAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN7/c1-11-5-13(3)19-16(6-11)12(2)7-18(28-19)29-20(15(9-23)10-24-29)26-17-8-14(4)25-21(22)27-17/h5-8,10H,1-4H3,(H,25,26,27).
What are the key properties of 5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile?
5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile has a molecular weight of 403.88 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 108778840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).