tert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;methane;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine

C69H75BrN14O6 — CID 161027904

About tert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;methane;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine

tert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;methane;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine (PubChem CID 161027904) has the molecular formula C69H75BrN14O6 and a molecular weight of 1276.35 g/mol. Its IUPAC name is tert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;methane;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;methane;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine
• PubChem CID: 161027904
• Molecular Formula: C69H75BrN14O6
• Molecular Weight: 1276.35 g/mol
• Exact Mass: 1274.52
• IUPAC Name: tert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;methane;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine
• SMILES: C.CC(C)(C)OC(=O)c1ccc(NC(=O)c2cccc(-c3cc(Br)c4ncnn4c3)c2)cc1.CC1CCCN1c1cccc(N)n1.CC1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)Nc4ccc(C(=O)OC(C)(C)C)cc4)c3)cn3ncnc23)n1
• InChI: InChI=1S/C34H35N7O3.C24H21BrN4O3.C10H15N3.CH4/c1-22-8-7-17-40(22)30-12-6-11-29(39-30)38-28-19-26(20-41-31(28)35-21-36-41)24-9-5-10-25(18-24)32(42)37-27-15-13-23(14-16-27)33(43)44-34(2,3)4;1-24(2,3)32-23(31)15-7-9-19(10-8-15)28-22(30)17-6-4-5-16(11-17)18-12-20(25)21-26-14-27-29(21)13-18;1-8-4-3-7-13(8)10-6-2-5-9(11)12-10;/h5-6,9-16,18-22H,7-8,17H2,1-4H3,(H,37,42)(H,38,39);4-14H,1-3H3,(H,28,30);2,5-6,8H,3-4,7H2,1H3,(H2,11,12);1H4
• InChIKey: TZFRAEBDWXTZJN-UHFFFAOYSA-N
• XLogP: 14.39
• TPSA: 241.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1276.35
LogP ≤ 5	14.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;methane;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine?

The IUPAC name of tert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;methane;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine (CID 161027904) is tert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;methane;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine.

What is the SMILES notation for tert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;methane;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine?

The canonical SMILES for tert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;methane;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine is C.CC(C)(C)OC(=O)c1ccc(NC(=O)c2cccc(-c3cc(Br)c4ncnn4c3)c2)cc1.CC1CCCN1c1cccc(N)n1.CC1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)Nc4ccc(C(=O)OC(C)(C)C)cc4)c3)cn3ncnc23)n1.

What is the InChIKey of tert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;methane;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine?

The InChIKey is TZFRAEBDWXTZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O3.C24H21BrN4O3.C10H15N3.CH4/c1-22-8-7-17-40(22)30-12-6-11-29(39-30)38-28-19-26(20-41-31(28)35-21-36-41)24-9-5-10-25(18-24)32(42)37-27-15-13-23(14-16-27)33(43)44-34(2,3)4;1-24(2,3)32-23(31)15-7-9-19(10-8-15)28-22(30)17-6-4-5-16(11-17)18-12-20(25)21-26-14-27-29(21)13-18;1-8-4-3-7-13(8)10-6-2-5-9(11)12-10;/h5-6,9-16,18-22H,7-8,17H2,1-4H3,(H,37,42)(H,38,39);4-14H,1-3H3,(H,28,30);2,5-6,8H,3-4,7H2,1H3,(H2,11,12);1H4.

What are the key properties of tert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;methane;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine?

tert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;methane;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine has a molecular weight of 1276.35 g/mol, XLogP of 14.39, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate;methane;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine is sourced from PubChem (CID 161027904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).