tert-butyl N-[[5-[4-(diethylsulfamoylmethyl)-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate

C29H43N7O5S — CID 164945822

About tert-butyl N-[[5-[4-(diethylsulfamoylmethyl)-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate

tert-butyl N-[[5-[4-(diethylsulfamoylmethyl)-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate (PubChem CID 164945822) has the molecular formula C29H43N7O5S and a molecular weight of 601.77 g/mol. Its IUPAC name is tert-butyl N-[[5-[4-(diethylsulfamoylmethyl)-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[5-[4-(diethylsulfamoylmethyl)-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate
• PubChem CID: 164945822
• Molecular Formula: C29H43N7O5S
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.30
• IUPAC Name: tert-butyl N-[[5-[4-(diethylsulfamoylmethyl)-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate
• SMILES: CC[C@H]1COCCN1c1cc(CS(=O)(=O)N(CC)CC)nc(-c2ccc3[nH]c(CN(C)C(=O)OC(C)(C)C)cc3n2)n1
• InChI: InChI=1S/C29H43N7O5S/c1-8-22-18-40-14-13-36(22)26-16-21(19-42(38,39)35(9-2)10-3)31-27(33-26)24-12-11-23-25(32-24)15-20(30-23)17-34(7)28(37)41-29(4,5)6/h11-12,15-16,22,30H,8-10,13-14,17-19H2,1-7H3/t22-/m0/s1
• InChIKey: UHXOOFHFXURUAA-QFIPXVFZSA-N
• XLogP: 4.17
• TPSA: 133.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[4-(diethylsulfamoylmethyl)-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[[5-[4-(diethylsulfamoylmethyl)-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate (CID 164945822) is tert-butyl N-[[5-[4-(diethylsulfamoylmethyl)-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[[5-[4-(diethylsulfamoylmethyl)-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[[5-[4-(diethylsulfamoylmethyl)-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate is CC[C@H]1COCCN1c1cc(CS(=O)(=O)N(CC)CC)nc(-c2ccc3[nH]c(CN(C)C(=O)OC(C)(C)C)cc3n2)n1.

What is the InChIKey of tert-butyl N-[[5-[4-(diethylsulfamoylmethyl)-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate?

The InChIKey is UHXOOFHFXURUAA-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H43N7O5S/c1-8-22-18-40-14-13-36(22)26-16-21(19-42(38,39)35(9-2)10-3)31-27(33-26)24-12-11-23-25(32-24)15-20(30-23)17-34(7)28(37)41-29(4,5)6/h11-12,15-16,22,30H,8-10,13-14,17-19H2,1-7H3/t22-/m0/s1.

What are the key properties of tert-butyl N-[[5-[4-(diethylsulfamoylmethyl)-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate?

tert-butyl N-[[5-[4-(diethylsulfamoylmethyl)-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate has a molecular weight of 601.77 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-[4-(diethylsulfamoylmethyl)-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 164945822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).