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

C24H23ClN6O3 — CID 25264008

IUPACmethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1
InChIInChI=1S/C24H23ClN6O3/c1-13-9-19(20(33-3)11-17(13)15-5-7-16(8-6-15)23(32)34-4)27-24-26-12-18(25)22(29-24)28-21-10-14(2)30-31-21/h5-12H,1-4H3,(H3,26,27,28,29,30,31)
InChIKeyHUIPVINJYFHZTM-UHFFFAOYSA-N
MW478.94 g/mol
LogP5.42
Rot. Bonds7

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

methyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate (PubChem CID 25264008) has the molecular formula C24H23ClN6O3 and a molecular weight of 478.94 g/mol. Its IUPAC name is methyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate
PubChem CID25264008
Molecular FormulaC24H23ClN6O3
Molecular Weight478.94 g/mol
Exact Mass478.15
IUPAC Namemethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1
InChIInChI=1S/C24H23ClN6O3/c1-13-9-19(20(33-3)11-17(13)15-5-7-16(8-6-15)23(32)34-4)27-24-26-12-18(25)22(29-24)28-21-10-14(2)30-31-21/h5-12H,1-4H3,(H3,26,27,28,29,30,31)
InChIKeyHUIPVINJYFHZTM-UHFFFAOYSA-N
XLogP5.42
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.94
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate?
The IUPAC name of methyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate (CID 25264008) is methyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate?
The canonical SMILES for methyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate is COC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1.
What is the InChIKey of methyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate?
The InChIKey is HUIPVINJYFHZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O3/c1-13-9-19(20(33-3)11-17(13)15-5-7-16(8-6-15)23(32)34-4)27-24-26-12-18(25)22(29-24)28-21-10-14(2)30-31-21/h5-12H,1-4H3,(H3,26,27,28,29,30,31).
What are the key properties of methyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate?
methyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate has a molecular weight of 478.94 g/mol, XLogP of 5.42, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate is sourced from PubChem (CID 25264008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).