[5-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(ethylsulfonylmethyl)pyrimidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl N-methylcarbamate

C29H44N6O6SSi — CID 165164997

IUPAC[5-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(ethylsulfonylmethyl)pyrimidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl N-methylcarbamate
SMILESCC[C@H]1COCCN1c1cc(CS(=O)(=O)CC)nc(-c2ccc3c(cc(COC(=O)NC)n3COCC[Si](C)(C)C)n2)n1
InChIInChI=1S/C29H44N6O6SSi/c1-7-22-17-39-12-11-34(22)27-15-21(19-42(37,38)8-2)31-28(33-27)24-9-10-26-25(32-24)16-23(18-41-29(36)30-3)35(26)20-40-13-14-43(4,5)6/h9-10,15-16,22H,7-8,11-14,17-20H2,1-6H3,(H,30,36)/t22-/m0/s1
InChIKeyYDWRLXZGOWVPLV-QFIPXVFZSA-N
MW632.86 g/mol
LogP4.21
Rot. Bonds13

About [5-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(ethylsulfonylmethyl)pyrimidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl N-methylcarbamate

[5-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(ethylsulfonylmethyl)pyrimidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl N-methylcarbamate (PubChem CID 165164997) has the molecular formula C29H44N6O6SSi and a molecular weight of 632.86 g/mol. Its IUPAC name is [5-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(ethylsulfonylmethyl)pyrimidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[5-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(ethylsulfonylmethyl)pyrimidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl N-methylcarbamate
PubChem CID165164997
Molecular FormulaC29H44N6O6SSi
Molecular Weight632.86 g/mol
Exact Mass632.28
IUPAC Name[5-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(ethylsulfonylmethyl)pyrimidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl N-methylcarbamate
SMILESCC[C@H]1COCCN1c1cc(CS(=O)(=O)CC)nc(-c2ccc3c(cc(COC(=O)NC)n3COCC[Si](C)(C)C)n2)n1
InChIInChI=1S/C29H44N6O6SSi/c1-7-22-17-39-12-11-34(22)27-15-21(19-42(37,38)8-2)31-28(33-27)24-9-10-26-25(32-24)16-23(18-41-29(36)30-3)35(26)20-40-13-14-43(4,5)6/h9-10,15-16,22H,7-8,11-14,17-20H2,1-6H3,(H,30,36)/t22-/m0/s1
InChIKeyYDWRLXZGOWVPLV-QFIPXVFZSA-N
XLogP4.21
TPSA137.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.86
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(ethylsulfonylmethyl)pyrimidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl N-methylcarbamate?
The IUPAC name of [5-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(ethylsulfonylmethyl)pyrimidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl N-methylcarbamate (CID 165164997) is [5-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(ethylsulfonylmethyl)pyrimidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl N-methylcarbamate.
What is the SMILES notation for [5-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(ethylsulfonylmethyl)pyrimidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl N-methylcarbamate?
The canonical SMILES for [5-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(ethylsulfonylmethyl)pyrimidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl N-methylcarbamate is CC[C@H]1COCCN1c1cc(CS(=O)(=O)CC)nc(-c2ccc3c(cc(COC(=O)NC)n3COCC[Si](C)(C)C)n2)n1.
What is the InChIKey of [5-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(ethylsulfonylmethyl)pyrimidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl N-methylcarbamate?
The InChIKey is YDWRLXZGOWVPLV-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H44N6O6SSi/c1-7-22-17-39-12-11-34(22)27-15-21(19-42(37,38)8-2)31-28(33-27)24-9-10-26-25(32-24)16-23(18-41-29(36)30-3)35(26)20-40-13-14-43(4,5)6/h9-10,15-16,22H,7-8,11-14,17-20H2,1-6H3,(H,30,36)/t22-/m0/s1.
What are the key properties of [5-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(ethylsulfonylmethyl)pyrimidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl N-methylcarbamate?
[5-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(ethylsulfonylmethyl)pyrimidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl N-methylcarbamate has a molecular weight of 632.86 g/mol, XLogP of 4.21, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(ethylsulfonylmethyl)pyrimidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl N-methylcarbamate is sourced from PubChem (CID 165164997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).