4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile

C40H37Cl2N11O3 — CID 167555470

IUPAC4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile
SMILESCC(C)(C#N)CCC(=O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2Cl)cc1.O=C(O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2Cl)cc1
InChIInChI=1S/C23H23ClN6O.C17H14ClN5O2/c1-23(2,14-25)10-9-20(31)15-3-5-16(6-4-15)21-19(24)12-26-22(29-21)28-17-11-27-30(13-17)18-7-8-18;18-14-8-19-17(21-12-7-20-23(9-12)13-5-6-13)22-15(14)10-1-3-11(4-2-10)16(24)25/h3-6,11-13,18H,7-10H2,1-2H3,(H,26,28,29);1-4,7-9,13H,5-6H2,(H,24,25)(H,19,21,22)
InChIKeyCYMRWGLNOHRXOR-UHFFFAOYSA-N
MW790.72 g/mol
LogP9.35
Rot. Bonds13

About 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile

4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile (PubChem CID 167555470) has the molecular formula C40H37Cl2N11O3 and a molecular weight of 790.72 g/mol. Its IUPAC name is 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile.

Molecular Properties

Compound Name4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile
PubChem CID167555470
Molecular FormulaC40H37Cl2N11O3
Molecular Weight790.72 g/mol
Exact Mass789.25
IUPAC Name4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile
SMILESCC(C)(C#N)CCC(=O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2Cl)cc1.O=C(O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2Cl)cc1
InChIInChI=1S/C23H23ClN6O.C17H14ClN5O2/c1-23(2,14-25)10-9-20(31)15-3-5-16(6-4-15)21-19(24)12-26-22(29-21)28-17-11-27-30(13-17)18-7-8-18;18-14-8-19-17(21-12-7-20-23(9-12)13-5-6-13)22-15(14)10-1-3-11(4-2-10)16(24)25/h3-6,11-13,18H,7-10H2,1-2H3,(H,26,28,29);1-4,7-9,13H,5-6H2,(H,24,25)(H,19,21,22)
InChIKeyCYMRWGLNOHRXOR-UHFFFAOYSA-N
XLogP9.35
TPSA189.42 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.72
LogP ≤ 59.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile with MolForge

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Related Compounds

4-[5-Chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoic acid
CID 151216828
lithium;(2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate
CID 167560176
deuterio(fluoro)methane;4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile
CID 167663047
4-[5-Chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
CID 147844385
4-[2-[[1-(2-Amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid
CID 148649828
4-[5-Chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
CID 149124007
4-[5-Methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
CID 149748271
4-[5-Chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
CID 150021648
4-[5-Chloro-2-[[1-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
CID 150439695
4-[5-Methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
CID 150501236
4-[2-[(1-Cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 150689653
4-[5-Chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid
CID 150720478

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile?
The IUPAC name of 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile (CID 167555470) is 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile.
What is the SMILES notation for 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile?
The canonical SMILES for 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile is CC(C)(C#N)CCC(=O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2Cl)cc1.O=C(O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2Cl)cc1.
What is the InChIKey of 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile?
The InChIKey is CYMRWGLNOHRXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O.C17H14ClN5O2/c1-23(2,14-25)10-9-20(31)15-3-5-16(6-4-15)21-19(24)12-26-22(29-21)28-17-11-27-30(13-17)18-7-8-18;18-14-8-19-17(21-12-7-20-23(9-12)13-5-6-13)22-15(14)10-1-3-11(4-2-10)16(24)25/h3-6,11-13,18H,7-10H2,1-2H3,(H,26,28,29);1-4,7-9,13H,5-6H2,(H,24,25)(H,19,21,22).
What are the key properties of 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile?
4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile has a molecular weight of 790.72 g/mol, XLogP of 9.35, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile is sourced from PubChem (CID 167555470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).