4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid;methyl 4-(bromomethyl)benzoate

C40H38BrN9O6 — CID 159515949

About 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid;methyl 4-(bromomethyl)benzoate

4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid;methyl 4-(bromomethyl)benzoate (PubChem CID 159515949) has the molecular formula C40H38BrN9O6 and a molecular weight of 820.70 g/mol. Its IUPAC name is 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid;methyl 4-(bromomethyl)benzoate.

Molecular Properties

• Compound Name: 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid;methyl 4-(bromomethyl)benzoate
• PubChem CID: 159515949
• Molecular Formula: C40H38BrN9O6
• Molecular Weight: 820.70 g/mol
• Exact Mass: 819.21
• IUPAC Name: 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid;methyl 4-(bromomethyl)benzoate
• SMILES: COC(=O)c1ccc(CBr)cc1.O=C(O)c1ccc(COc2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)cc1
• InChI: InChI=1S/C31H29N9O4.C9H9BrO2/c41-28(39-10-9-26-27(16-39)36-38-35-26)17-40-15-25(29(37-40)44-18-19-5-7-20(8-6-19)30(42)43)23-13-32-31(33-14-23)34-24-11-21-3-1-2-4-22(21)12-24;1-12-9(11)8-4-2-7(6-10)3-5-8/h1-8,13-15,24H,9-12,16-18H2,(H,42,43)(H,32,33,34)(H,35,36,38);2-5H,6H2,1H3
• InChIKey: MBEUQHXYWJJELB-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 190.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.70
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid;methyl 4-(bromomethyl)benzoate?

The IUPAC name of 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid;methyl 4-(bromomethyl)benzoate (CID 159515949) is 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid;methyl 4-(bromomethyl)benzoate.

What is the SMILES notation for 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid;methyl 4-(bromomethyl)benzoate?

The canonical SMILES for 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid;methyl 4-(bromomethyl)benzoate is COC(=O)c1ccc(CBr)cc1.O=C(O)c1ccc(COc2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)cc1.

What is the InChIKey of 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid;methyl 4-(bromomethyl)benzoate?

The InChIKey is MBEUQHXYWJJELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N9O4.C9H9BrO2/c41-28(39-10-9-26-27(16-39)36-38-35-26)17-40-15-25(29(37-40)44-18-19-5-7-20(8-6-19)30(42)43)23-13-32-31(33-14-23)34-24-11-21-3-1-2-4-22(21)12-24;1-12-9(11)8-4-2-7(6-10)3-5-8/h1-8,13-15,24H,9-12,16-18H2,(H,42,43)(H,32,33,34)(H,35,36,38);2-5H,6H2,1H3.

What are the key properties of 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid;methyl 4-(bromomethyl)benzoate?

4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid;methyl 4-(bromomethyl)benzoate has a molecular weight of 820.70 g/mol, XLogP of 5.27, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid;methyl 4-(bromomethyl)benzoate is sourced from PubChem (CID 159515949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).