4-[3-[5-[[4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-5-carboxypyrimidin-2-yl]-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino]-1,3-benzoxazol-2-yl]-2-methoxyanilino]-2-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]pyrimidine-5-carboxylic acid

C54H52N14O8 — CID 171626360

About 4-[3-[5-[[4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-5-carboxypyrimidin-2-yl]-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino]-1,3-benzoxazol-2-yl]-2-methoxyanilino]-2-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]pyrimidine-5-carboxylic acid

4-[3-[5-[[4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-5-carboxypyrimidin-2-yl]-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino]-1,3-benzoxazol-2-yl]-2-methoxyanilino]-2-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]pyrimidine-5-carboxylic acid (PubChem CID 171626360) has the molecular formula C54H52N14O8 and a molecular weight of 1025.10 g/mol. Its IUPAC name is 4-[3-[5-[[4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-5-carboxypyrimidin-2-yl]-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino]-1,3-benzoxazol-2-yl]-2-methoxyanilino]-2-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[5-[[4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-5-carboxypyrimidin-2-yl]-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino]-1,3-benzoxazol-2-yl]-2-methoxyanilino]-2-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]pyrimidine-5-carboxylic acid
• PubChem CID: 171626360
• Molecular Formula: C54H52N14O8
• Molecular Weight: 1025.10 g/mol
• Exact Mass: 1024.41
• IUPAC Name: 4-[3-[5-[[4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-5-carboxypyrimidin-2-yl]-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino]-1,3-benzoxazol-2-yl]-2-methoxyanilino]-2-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]pyrimidine-5-carboxylic acid
• SMILES: COc1c(Nc2nc(NC(C)c3c(C)nn(C)c3C)ncc2C(=O)O)cccc1-c1nc2cc(N(c3ncc(C(=O)O)c(Nc4cccc(-c5nc6ccccc6o5)c4OC)n3)C(C)Cn3nc(C)cc3C)ccc2o1
• InChI: InChI=1S/C54H52N14O8/c1-27-22-28(2)67(64-27)26-29(3)68(54-56-25-37(52(71)72)48(63-54)59-40-18-12-14-34(45(40)73-8)49-60-38-16-10-11-19-42(38)75-49)33-20-21-43-41(23-33)61-50(76-43)35-15-13-17-39(46(35)74-9)58-47-36(51(69)70)24-55-53(62-47)57-30(4)44-31(5)65-66(7)32(44)6/h10-25,29-30H,26H2,1-9H3,(H,69,70)(H,71,72)(H,56,59,63)(H2,55,57,58,62)
• InChIKey: HUEIGLRLLNCWMT-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 271.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.10
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[[4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-5-carboxypyrimidin-2-yl]-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino]-1,3-benzoxazol-2-yl]-2-methoxyanilino]-2-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]pyrimidine-5-carboxylic acid?

The IUPAC name of 4-[3-[5-[[4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-5-carboxypyrimidin-2-yl]-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino]-1,3-benzoxazol-2-yl]-2-methoxyanilino]-2-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]pyrimidine-5-carboxylic acid (CID 171626360) is 4-[3-[5-[[4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-5-carboxypyrimidin-2-yl]-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino]-1,3-benzoxazol-2-yl]-2-methoxyanilino]-2-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 4-[3-[5-[[4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-5-carboxypyrimidin-2-yl]-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino]-1,3-benzoxazol-2-yl]-2-methoxyanilino]-2-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]pyrimidine-5-carboxylic acid?

The canonical SMILES for 4-[3-[5-[[4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-5-carboxypyrimidin-2-yl]-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino]-1,3-benzoxazol-2-yl]-2-methoxyanilino]-2-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]pyrimidine-5-carboxylic acid is COc1c(Nc2nc(NC(C)c3c(C)nn(C)c3C)ncc2C(=O)O)cccc1-c1nc2cc(N(c3ncc(C(=O)O)c(Nc4cccc(-c5nc6ccccc6o5)c4OC)n3)C(C)Cn3nc(C)cc3C)ccc2o1.

What is the InChIKey of 4-[3-[5-[[4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-5-carboxypyrimidin-2-yl]-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino]-1,3-benzoxazol-2-yl]-2-methoxyanilino]-2-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]pyrimidine-5-carboxylic acid?

The InChIKey is HUEIGLRLLNCWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52N14O8/c1-27-22-28(2)67(64-27)26-29(3)68(54-56-25-37(52(71)72)48(63-54)59-40-18-12-14-34(45(40)73-8)49-60-38-16-10-11-19-42(38)75-49)33-20-21-43-41(23-33)61-50(76-43)35-15-13-17-39(46(35)74-9)58-47-36(51(69)70)24-55-53(62-47)57-30(4)44-31(5)65-66(7)32(44)6/h10-25,29-30H,26H2,1-9H3,(H,69,70)(H,71,72)(H,56,59,63)(H2,55,57,58,62).

What are the key properties of 4-[3-[5-[[4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-5-carboxypyrimidin-2-yl]-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino]-1,3-benzoxazol-2-yl]-2-methoxyanilino]-2-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]pyrimidine-5-carboxylic acid?

4-[3-[5-[[4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-5-carboxypyrimidin-2-yl]-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino]-1,3-benzoxazol-2-yl]-2-methoxyanilino]-2-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]pyrimidine-5-carboxylic acid has a molecular weight of 1025.10 g/mol, XLogP of 10.35, 18 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[[4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-5-carboxypyrimidin-2-yl]-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino]-1,3-benzoxazol-2-yl]-2-methoxyanilino]-2-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 171626360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).