4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylic acid

C23H19N7O4 — CID 171626441

IUPAC4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylic acid
SMILESCOc1c(Nc2nc(Nc3ccn(C)n3)ncc2C(=O)O)cccc1-c1nc2ccccc2o1
InChIInChI=1S/C23H19N7O4/c1-30-11-10-18(29-30)27-23-24-12-14(22(31)32)20(28-23)25-16-8-5-6-13(19(16)33-2)21-26-15-7-3-4-9-17(15)34-21/h3-12H,1-2H3,(H,31,32)(H2,24,25,27,28,29)
InChIKeyCNBIOUAGHAFJTO-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.21
Rot. Bonds7

About 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylic acid

4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylic acid (PubChem CID 171626441) has the molecular formula C23H19N7O4 and a molecular weight of 457.45 g/mol. Its IUPAC name is 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylic acid
PubChem CID171626441
Molecular FormulaC23H19N7O4
Molecular Weight457.45 g/mol
Exact Mass457.15
IUPAC Name4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylic acid
SMILESCOc1c(Nc2nc(Nc3ccn(C)n3)ncc2C(=O)O)cccc1-c1nc2ccccc2o1
InChIInChI=1S/C23H19N7O4/c1-30-11-10-18(29-30)27-23-24-12-14(22(31)32)20(28-23)25-16-8-5-6-13(19(16)33-2)21-26-15-7-3-4-9-17(15)34-21/h3-12H,1-2H3,(H,31,32)(H2,24,25,27,28,29)
InChIKeyCNBIOUAGHAFJTO-UHFFFAOYSA-N
XLogP4.21
TPSA140.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylic acid (CID 171626441) is 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylic acid is COc1c(Nc2nc(Nc3ccn(C)n3)ncc2C(=O)O)cccc1-c1nc2ccccc2o1.
What is the InChIKey of 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylic acid?
The InChIKey is CNBIOUAGHAFJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O4/c1-30-11-10-18(29-30)27-23-24-12-14(22(31)32)20(28-23)25-16-8-5-6-13(19(16)33-2)21-26-15-7-3-4-9-17(15)34-21/h3-12H,1-2H3,(H,31,32)(H2,24,25,27,28,29).
What are the key properties of 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylic acid?
4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylic acid has a molecular weight of 457.45 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 171626441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).