tert-butyl N-[6-fluoro-5-formyl-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate

C29H32FN7O4 — CID 161333700

About tert-butyl N-[6-fluoro-5-formyl-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate

tert-butyl N-[6-fluoro-5-formyl-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate (PubChem CID 161333700) has the molecular formula C29H32FN7O4 and a molecular weight of 561.62 g/mol. Its IUPAC name is tert-butyl N-[6-fluoro-5-formyl-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-fluoro-5-formyl-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
• PubChem CID: 161333700
• Molecular Formula: C29H32FN7O4
• Molecular Weight: 561.62 g/mol
• Exact Mass: 561.25
• IUPAC Name: tert-butyl N-[6-fluoro-5-formyl-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
• SMILES: Cc1ncc(Oc2nc(N3C[C@H]4C[C@@H]3C[C@H]4C)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)c(C=O)c23)cn1
• InChI: InChI=1S/C29H32FN7O4/c1-14-7-17-8-16(14)12-37(17)26-23-22-19(13-38)20(30)9-21(36(6)28(39)41-29(3,4)5)24(22)33-25(23)34-27(35-26)40-18-10-31-15(2)32-11-18/h9-11,13-14,16-17H,7-8,12H2,1-6H3,(H,33,34,35)/t14-,16-,17+/m1/s1
• InChIKey: CAKRRRGXANDRKX-OIISXLGYSA-N
• XLogP: 5.56
• TPSA: 126.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.62
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-fluoro-5-formyl-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[6-fluoro-5-formyl-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate (CID 161333700) is tert-butyl N-[6-fluoro-5-formyl-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[6-fluoro-5-formyl-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[6-fluoro-5-formyl-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate is Cc1ncc(Oc2nc(N3C[C@H]4C[C@@H]3C[C@H]4C)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)c(C=O)c23)cn1.

What is the InChIKey of tert-butyl N-[6-fluoro-5-formyl-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?

The InChIKey is CAKRRRGXANDRKX-OIISXLGYSA-N. The full InChI is InChI=1S/C29H32FN7O4/c1-14-7-17-8-16(14)12-37(17)26-23-22-19(13-38)20(30)9-21(36(6)28(39)41-29(3,4)5)24(22)33-25(23)34-27(35-26)40-18-10-31-15(2)32-11-18/h9-11,13-14,16-17H,7-8,12H2,1-6H3,(H,33,34,35)/t14-,16-,17+/m1/s1.

What are the key properties of tert-butyl N-[6-fluoro-5-formyl-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?

tert-butyl N-[6-fluoro-5-formyl-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate has a molecular weight of 561.62 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-fluoro-5-formyl-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate is sourced from PubChem (CID 161333700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).