4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoic acid

C23H21ClN6O3 — CID 25263888

IUPAC4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoic acid
SMILESCOc1cc(-c2ccc(C(=O)O)cc2)c(C)cc1Nc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1
InChIInChI=1S/C23H21ClN6O3/c1-12-8-18(19(33-3)10-16(12)14-4-6-15(7-5-14)22(31)32)26-23-25-11-17(24)21(28-23)27-20-9-13(2)29-30-20/h4-11H,1-3H3,(H,31,32)(H3,25,26,27,28,29,30)
InChIKeyBROKSOPXUDWLBU-UHFFFAOYSA-N
MW464.91 g/mol
LogP5.33
Rot. Bonds7

About 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoic acid

4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoic acid (PubChem CID 25263888) has the molecular formula C23H21ClN6O3 and a molecular weight of 464.91 g/mol. Its IUPAC name is 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoic acid
PubChem CID25263888
Molecular FormulaC23H21ClN6O3
Molecular Weight464.91 g/mol
Exact Mass464.14
IUPAC Name4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoic acid
SMILESCOc1cc(-c2ccc(C(=O)O)cc2)c(C)cc1Nc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1
InChIInChI=1S/C23H21ClN6O3/c1-12-8-18(19(33-3)10-16(12)14-4-6-15(7-5-14)22(31)32)26-23-25-11-17(24)21(28-23)27-20-9-13(2)29-30-20/h4-11H,1-3H3,(H,31,32)(H3,25,26,27,28,29,30)
InChIKeyBROKSOPXUDWLBU-UHFFFAOYSA-N
XLogP5.33
TPSA125.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.91
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoic acid?
The IUPAC name of 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoic acid (CID 25263888) is 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoic acid?
The canonical SMILES for 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoic acid is COc1cc(-c2ccc(C(=O)O)cc2)c(C)cc1Nc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1.
What is the InChIKey of 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoic acid?
The InChIKey is BROKSOPXUDWLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O3/c1-12-8-18(19(33-3)10-16(12)14-4-6-15(7-5-14)22(31)32)26-23-25-11-17(24)21(28-23)27-20-9-13(2)29-30-20/h4-11H,1-3H3,(H,31,32)(H3,25,26,27,28,29,30).
What are the key properties of 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoic acid?
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoic acid has a molecular weight of 464.91 g/mol, XLogP of 5.33, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoic acid is sourced from PubChem (CID 25263888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).