tert-butyl N-[4-[[2-(5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methylamino]cyclohexyl]carbamate

C29H38N6O4 — CID 69480303

About tert-butyl N-[4-[[2-(5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methylamino]cyclohexyl]carbamate

tert-butyl N-[4-[[2-(5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methylamino]cyclohexyl]carbamate (PubChem CID 69480303) has the molecular formula C29H38N6O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-(5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methylamino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[2-(5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methylamino]cyclohexyl]carbamate
• PubChem CID: 69480303
• Molecular Formula: C29H38N6O4
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.30
• IUPAC Name: tert-butyl N-[4-[[2-(5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methylamino]cyclohexyl]carbamate
• SMILES: COc1cc2c(nc1OC)c(-c1cc3c(CNC4CCC(NC(=O)OC(C)(C)C)CC4)ccnc3[nH]1)cn2C
• InChI: InChI=1S/C29H38N6O4/c1-29(2,3)39-28(36)32-19-9-7-18(8-10-19)31-15-17-11-12-30-26-20(17)13-22(33-26)21-16-35(4)23-14-24(37-5)27(38-6)34-25(21)23/h11-14,16,18-19,31H,7-10,15H2,1-6H3,(H,30,33)(H,32,36)
• InChIKey: AANVNUAGZOMWLG-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 115.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-[[2-(5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methylamino]cyclohexyl]carbamate (CID 69480303) is tert-butyl N-[4-[[2-(5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methylamino]cyclohexyl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-[[2-(5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methylamino]cyclohexyl]carbamate is COc1cc2c(nc1OC)c(-c1cc3c(CNC4CCC(NC(=O)OC(C)(C)C)CC4)ccnc3[nH]1)cn2C.

What is the InChIKey of tert-butyl N-[4-[[2-(5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methylamino]cyclohexyl]carbamate?

The InChIKey is AANVNUAGZOMWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O4/c1-29(2,3)39-28(36)32-19-9-7-18(8-10-19)31-15-17-11-12-30-26-20(17)13-22(33-26)21-16-35(4)23-14-24(37-5)27(38-6)34-25(21)23/h11-14,16,18-19,31H,7-10,15H2,1-6H3,(H,30,33)(H,32,36).

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

tert-butyl N-[4-[[2-(5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methylamino]cyclohexyl]carbamate has a molecular weight of 534.66 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[2-(5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methylamino]cyclohexyl]carbamate is sourced from PubChem (CID 69480303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).