tert-butyl N-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methyl]carbamate

C30H29N5O2 — CID 68738650

About tert-butyl N-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methyl]carbamate (PubChem CID 68738650) has the molecular formula C30H29N5O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is tert-butyl N-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methyl]carbamate
• PubChem CID: 68738650
• Molecular Formula: C30H29N5O2
• Molecular Weight: 491.60 g/mol
• Exact Mass: 491.23
• IUPAC Name: tert-butyl N-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methyl]carbamate
• SMILES: Cc1cccc(-c2cc(-c3cncc(-c4ccc(CNC(=O)OC(C)(C)C)cc4)c3)c3cc[nH]c3n2)n1
• InChI: InChI=1S/C30H29N5O2/c1-19-6-5-7-26(34-19)27-15-25(24-12-13-32-28(24)35-27)23-14-22(17-31-18-23)21-10-8-20(9-11-21)16-33-29(36)37-30(2,3)4/h5-15,17-18H,16H2,1-4H3,(H,32,35)(H,33,36)
• InChIKey: PTFOWRUUZYRDRS-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.60
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methyl]carbamate (CID 68738650) is tert-butyl N-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methyl]carbamate is Cc1cccc(-c2cc(-c3cncc(-c4ccc(CNC(=O)OC(C)(C)C)cc4)c3)c3cc[nH]c3n2)n1.

What is the InChIKey of tert-butyl N-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methyl]carbamate?

The InChIKey is PTFOWRUUZYRDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2/c1-19-6-5-7-26(34-19)27-15-25(24-12-13-32-28(24)35-27)23-14-22(17-31-18-23)21-10-8-20(9-11-21)16-33-29(36)37-30(2,3)4/h5-15,17-18H,16H2,1-4H3,(H,32,35)(H,33,36).

What are the key properties of tert-butyl N-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methyl]carbamate?

tert-butyl N-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methyl]carbamate has a molecular weight of 491.60 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methyl]carbamate is sourced from PubChem (CID 68738650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).