tert-butyl N-[[5-[4-(dimethylaminosulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate

C25H35N7O3S — CID 155401770

IUPACtert-butyl N-[[5-[4-(dimethylaminosulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate
SMILESCN(C)SCc1cc(N2CCOCC2)nc(-c2ccc3[nH]c(CN(C)C(=O)OC(C)(C)C)cc3n2)n1
InChIInChI=1S/C25H35N7O3S/c1-25(2,3)35-24(33)31(6)15-17-13-21-19(26-17)7-8-20(28-21)23-27-18(16-36-30(4)5)14-22(29-23)32-9-11-34-12-10-32/h7-8,13-14,26H,9-12,15-16H2,1-6H3
InChIKeyONAHVNVEKDESMS-UHFFFAOYSA-N
MW513.67 g/mol
LogP3.93
Rot. Bonds7

About tert-butyl N-[[5-[4-(dimethylaminosulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate

tert-butyl N-[[5-[4-(dimethylaminosulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate (PubChem CID 155401770) has the molecular formula C25H35N7O3S and a molecular weight of 513.67 g/mol. Its IUPAC name is tert-butyl N-[[5-[4-(dimethylaminosulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[4-(dimethylaminosulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate
PubChem CID155401770
Molecular FormulaC25H35N7O3S
Molecular Weight513.67 g/mol
Exact Mass513.25
IUPAC Nametert-butyl N-[[5-[4-(dimethylaminosulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate
SMILESCN(C)SCc1cc(N2CCOCC2)nc(-c2ccc3[nH]c(CN(C)C(=O)OC(C)(C)C)cc3n2)n1
InChIInChI=1S/C25H35N7O3S/c1-25(2,3)35-24(33)31(6)15-17-13-21-19(26-17)7-8-20(28-21)23-27-18(16-36-30(4)5)14-22(29-23)32-9-11-34-12-10-32/h7-8,13-14,26H,9-12,15-16H2,1-6H3
InChIKeyONAHVNVEKDESMS-UHFFFAOYSA-N
XLogP3.93
TPSA99.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.67
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
[2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-6-oxo-1H-pyrimidin-4-yl]methanesulfinic acid
CID 155390105
tert-butyl N-[[5-[6-[(3R)-3-ethyl-5-oxomorpholin-4-yl]-4-(methylsulfonylmethyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate
CID 164945823
tert-butyl N-[[5-(4-methoxy-3-oxobutyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate
CID 164945809
N-methyl-1-[5-[4-(2-methylsulfonylpropan-2-yl)-6-morpholin-4-yl-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine
CID 159244890
[5-[6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl-methylcarbamic acid
CID 138688378
tert-butyl N-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-N-methylcarbamate
CID 164881466
1-tert-butyl-3-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143633340
tert-butyl N-[(1S)-1-cyclopropyl-2-methoxyethyl]-N-[(6-morpholin-4-ylpyridazin-3-yl)methyl]carbamate
CID 163383188
tert-butyl 2-morpholin-4-ylpyridine-4-carboxylate
CID 2762943
N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-(dimethylamino)acetamide
CID 59535895
1-[4-[4-(cyclopropylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 143633302

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[4-(dimethylaminosulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-[4-(dimethylaminosulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate (CID 155401770) is tert-butyl N-[[5-[4-(dimethylaminosulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-[4-(dimethylaminosulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-[4-(dimethylaminosulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate is CN(C)SCc1cc(N2CCOCC2)nc(-c2ccc3[nH]c(CN(C)C(=O)OC(C)(C)C)cc3n2)n1.
What is the InChIKey of tert-butyl N-[[5-[4-(dimethylaminosulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate?
The InChIKey is ONAHVNVEKDESMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O3S/c1-25(2,3)35-24(33)31(6)15-17-13-21-19(26-17)7-8-20(28-21)23-27-18(16-36-30(4)5)14-22(29-23)32-9-11-34-12-10-32/h7-8,13-14,26H,9-12,15-16H2,1-6H3.
What are the key properties of tert-butyl N-[[5-[4-(dimethylaminosulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-[4-(dimethylaminosulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate has a molecular weight of 513.67 g/mol, XLogP of 3.93, 7 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-(dimethylaminosulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 155401770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).