4-[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]benzamide;4-methylbenzenesulfonic acid

C26H26ClN7O4S — CID 175795980

IUPAC4-[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]benzamide;4-methylbenzenesulfonic acid
SMILESCCn1cc(Nc2ncc(Cl)c(-c3ccc(C(=O)N[C@@H](C)C#N)cc3)n2)cn1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H18ClN7O.C7H8O3S/c1-3-27-11-15(9-23-27)25-19-22-10-16(20)17(26-19)13-4-6-14(7-5-13)18(28)24-12(2)8-21;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,9-12H,3H2,1-2H3,(H,24,28)(H,22,25,26);2-5H,1H3,(H,8,9,10)/t12-;/m0./s1
InChIKeyFYVYLNHQFDIYKP-YDALLXLXSA-N
MW568.06 g/mol
LogP4.64
Rot. Bonds7

About 4-[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]benzamide;4-methylbenzenesulfonic acid

4-[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]benzamide;4-methylbenzenesulfonic acid (PubChem CID 175795980) has the molecular formula C26H26ClN7O4S and a molecular weight of 568.06 g/mol. Its IUPAC name is 4-[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]benzamide;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]benzamide;4-methylbenzenesulfonic acid
PubChem CID175795980
Molecular FormulaC26H26ClN7O4S
Molecular Weight568.06 g/mol
Exact Mass567.15
IUPAC Name4-[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]benzamide;4-methylbenzenesulfonic acid
SMILESCCn1cc(Nc2ncc(Cl)c(-c3ccc(C(=O)N[C@@H](C)C#N)cc3)n2)cn1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H18ClN7O.C7H8O3S/c1-3-27-11-15(9-23-27)25-19-22-10-16(20)17(26-19)13-4-6-14(7-5-13)18(28)24-12(2)8-21;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,9-12H,3H2,1-2H3,(H,24,28)(H,22,25,26);2-5H,1H3,(H,8,9,10)/t12-;/m0./s1
InChIKeyFYVYLNHQFDIYKP-YDALLXLXSA-N
XLogP4.64
TPSA162.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.06
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2-fluorobenzamide
CID 151138292
1-[4-[5-Chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile
CID 151387687
4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(cyanomethyl)-2-fluorobenzamide
CID 152031358
N-[(1S)-1-cyanoethyl]-4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 154927935
N-(1-cyanoethyl)-4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 165161606
4-[5-chloro-2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 165161626
N-[(1S)-1-cyanoethyl]-4-[2-[[1-(4-fluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 166563743
4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(1-cyanoethyl)-2-fluorobenzamide
CID 175358789
N-(5-Chloro-2-{4-[2-(3,5-dimethyl-pyrazol-1-yl)-acetyl]-piperazin-1-yl}-pyridin-3-yl)-4-methanesulfonyl-benzamide
CID 59548757
5-(4-chlorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 69178775
N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide;4-methylbenzenesulfonic acid
CID 117908514
3-[5-Chloro-2-[(1-methylpyrazol-4-yl)amino]-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-methylbenzenesulfonic acid
CID 123149454

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]benzamide;4-methylbenzenesulfonic acid?
The IUPAC name of 4-[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]benzamide;4-methylbenzenesulfonic acid (CID 175795980) is 4-[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]benzamide;4-methylbenzenesulfonic acid.
What is the SMILES notation for 4-[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]benzamide;4-methylbenzenesulfonic acid?
The canonical SMILES for 4-[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]benzamide;4-methylbenzenesulfonic acid is CCn1cc(Nc2ncc(Cl)c(-c3ccc(C(=O)N[C@@H](C)C#N)cc3)n2)cn1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]benzamide;4-methylbenzenesulfonic acid?
The InChIKey is FYVYLNHQFDIYKP-YDALLXLXSA-N. The full InChI is InChI=1S/C19H18ClN7O.C7H8O3S/c1-3-27-11-15(9-23-27)25-19-22-10-16(20)17(26-19)13-4-6-14(7-5-13)18(28)24-12(2)8-21;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,9-12H,3H2,1-2H3,(H,24,28)(H,22,25,26);2-5H,1H3,(H,8,9,10)/t12-;/m0./s1.
What are the key properties of 4-[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]benzamide;4-methylbenzenesulfonic acid?
4-[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]benzamide;4-methylbenzenesulfonic acid has a molecular weight of 568.06 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]benzamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 175795980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).