tert-butyl N-[4-[3-(3-bromo-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C28H33BrN6O6 — CID 171399182

About tert-butyl N-[4-[3-(3-bromo-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-[3-(3-bromo-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 171399182) has the molecular formula C28H33BrN6O6 and a molecular weight of 629.51 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(3-bromo-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[3-(3-bromo-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 171399182
• Molecular Formula: C28H33BrN6O6
• Molecular Weight: 629.51 g/mol
• Exact Mass: 628.16
• IUPAC Name: tert-butyl N-[4-[3-(3-bromo-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: COc1c(Br)cccc1Nc1c(-c2ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)[nH]c2c1C(=O)NCC2
• InChI: InChI=1S/C28H33BrN6O6/c1-27(2,3)40-25(37)35(26(38)41-28(4,5)6)24-31-14-12-17(34-24)20-21(19-16(32-20)11-13-30-23(19)36)33-18-10-8-9-15(29)22(18)39-7/h8-10,12,14,32-33H,11,13H2,1-7H3,(H,30,36)
• InChIKey: OVJOUPQJAYJZMG-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 147.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.51
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-(3-bromo-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[4-[3-(3-bromo-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 171399182) is tert-butyl N-[4-[3-(3-bromo-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[3-(3-bromo-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[3-(3-bromo-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1c(Br)cccc1Nc1c(-c2ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)[nH]c2c1C(=O)NCC2.

What is the InChIKey of tert-butyl N-[4-[3-(3-bromo-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is OVJOUPQJAYJZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrN6O6/c1-27(2,3)40-25(37)35(26(38)41-28(4,5)6)24-31-14-12-17(34-24)20-21(19-16(32-20)11-13-30-23(19)36)33-18-10-8-9-15(29)22(18)39-7/h8-10,12,14,32-33H,11,13H2,1-7H3,(H,30,36).

What are the key properties of tert-butyl N-[4-[3-(3-bromo-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[4-[3-(3-bromo-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 629.51 g/mol, XLogP of 5.95, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[3-(3-bromo-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 171399182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).