tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate

C24H31BrN6O2 — CID 67080915

About tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (PubChem CID 67080915) has the molecular formula C24H31BrN6O2 and a molecular weight of 515.46 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
• PubChem CID: 67080915
• Molecular Formula: C24H31BrN6O2
• Molecular Weight: 515.46 g/mol
• Exact Mass: 514.17
• IUPAC Name: tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
• SMILES: Cc1cncc(CNc2c[nH]c3ncc(Br)c(N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)c23)c1
• InChI: InChI=1S/C24H31BrN6O2/c1-15-8-16(10-26-9-15)11-27-19-13-29-22-20(19)21(18(25)12-28-22)31-7-5-6-17(14-31)30-23(32)33-24(2,3)4/h8-10,12-13,17,27H,5-7,11,14H2,1-4H3,(H,28,29)(H,30,32)/t17-/m1/s1
• InChIKey: MRTYDSFXVKLJCE-QGZVFWFLSA-N
• XLogP: 5.13
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.46
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (CID 67080915) is tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is Cc1cncc(CNc2c[nH]c3ncc(Br)c(N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)c23)c1.

What is the InChIKey of tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?

The InChIKey is MRTYDSFXVKLJCE-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H31BrN6O2/c1-15-8-16(10-26-9-15)11-27-19-13-29-22-20(19)21(18(25)12-28-22)31-7-5-6-17(14-31)30-23(32)33-24(2,3)4/h8-10,12-13,17,27H,5-7,11,14H2,1-4H3,(H,28,29)(H,30,32)/t17-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 515.46 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 67080915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).