tert-butyl 2-(2-aminopyrimidin-4-yl)-3-[3-[(3-fluorophenyl)sulfonylamino]phenyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

C29H29FN6O5S — CID 67284343

About tert-butyl 2-(2-aminopyrimidin-4-yl)-3-[3-[(3-fluorophenyl)sulfonylamino]phenyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

tert-butyl 2-(2-aminopyrimidin-4-yl)-3-[3-[(3-fluorophenyl)sulfonylamino]phenyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 67284343) has the molecular formula C29H29FN6O5S and a molecular weight of 592.65 g/mol. Its IUPAC name is tert-butyl 2-(2-aminopyrimidin-4-yl)-3-[3-[(3-fluorophenyl)sulfonylamino]phenyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(2-aminopyrimidin-4-yl)-3-[3-[(3-fluorophenyl)sulfonylamino]phenyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• PubChem CID: 67284343
• Molecular Formula: C29H29FN6O5S
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.19
• IUPAC Name: tert-butyl 2-(2-aminopyrimidin-4-yl)-3-[3-[(3-fluorophenyl)sulfonylamino]phenyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• SMILES: Cn1c2c(c(-c3cccc(NS(=O)(=O)c4cccc(F)c4)c3)c1-c1ccnc(N)n1)C(=O)N(C(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/C29H29FN6O5S/c1-29(2,3)41-28(38)36-14-12-22-24(26(36)37)23(25(35(22)4)21-11-13-32-27(31)33-21)17-7-5-9-19(15-17)34-42(39,40)20-10-6-8-18(30)16-20/h5-11,13,15-16,34H,12,14H2,1-4H3,(H2,31,32,33)
• InChIKey: MFMZCDOGJLUKMM-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 149.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-aminopyrimidin-4-yl)-3-[3-[(3-fluorophenyl)sulfonylamino]phenyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 2-(2-aminopyrimidin-4-yl)-3-[3-[(3-fluorophenyl)sulfonylamino]phenyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 67284343) is tert-butyl 2-(2-aminopyrimidin-4-yl)-3-[3-[(3-fluorophenyl)sulfonylamino]phenyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 2-(2-aminopyrimidin-4-yl)-3-[3-[(3-fluorophenyl)sulfonylamino]phenyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 2-(2-aminopyrimidin-4-yl)-3-[3-[(3-fluorophenyl)sulfonylamino]phenyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is Cn1c2c(c(-c3cccc(NS(=O)(=O)c4cccc(F)c4)c3)c1-c1ccnc(N)n1)C(=O)N(C(=O)OC(C)(C)C)CC2.

What is the InChIKey of tert-butyl 2-(2-aminopyrimidin-4-yl)-3-[3-[(3-fluorophenyl)sulfonylamino]phenyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The InChIKey is MFMZCDOGJLUKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O5S/c1-29(2,3)41-28(38)36-14-12-22-24(26(36)37)23(25(35(22)4)21-11-13-32-27(31)33-21)17-7-5-9-19(15-17)34-42(39,40)20-10-6-8-18(30)16-20/h5-11,13,15-16,34H,12,14H2,1-4H3,(H2,31,32,33).

What are the key properties of tert-butyl 2-(2-aminopyrimidin-4-yl)-3-[3-[(3-fluorophenyl)sulfonylamino]phenyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

tert-butyl 2-(2-aminopyrimidin-4-yl)-3-[3-[(3-fluorophenyl)sulfonylamino]phenyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 592.65 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(2-aminopyrimidin-4-yl)-3-[3-[(3-fluorophenyl)sulfonylamino]phenyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 67284343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).