tert-butyl N-[[7-(benzenesulfonyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyanilino]pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-methylcarbamate

C28H33N5O7S — CID 70862166

IUPACtert-butyl N-[[7-(benzenesulfonyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyanilino]pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-methylcarbamate
SMILESCOc1cc(Nc2ncnc3c2c(CN(C)C(=O)OC(C)(C)C)cn3S(=O)(=O)c2ccccc2)cc(CO)c1OC
InChIInChI=1S/C28H33N5O7S/c1-28(2,3)40-27(35)32(4)14-19-15-33(41(36,37)21-10-8-7-9-11-21)26-23(19)25(29-17-30-26)31-20-12-18(16-34)24(39-6)22(13-20)38-5/h7-13,15,17,34H,14,16H2,1-6H3,(H,29,30,31)
InChIKeyOAVFRFCDQQMTTJ-UHFFFAOYSA-N
MW583.67 g/mol
LogP4.29
Rot. Bonds9

About tert-butyl N-[[7-(benzenesulfonyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyanilino]pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-methylcarbamate

tert-butyl N-[[7-(benzenesulfonyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyanilino]pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-methylcarbamate (PubChem CID 70862166) has the molecular formula C28H33N5O7S and a molecular weight of 583.67 g/mol. Its IUPAC name is tert-butyl N-[[7-(benzenesulfonyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyanilino]pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[7-(benzenesulfonyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyanilino]pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-methylcarbamate
PubChem CID70862166
Molecular FormulaC28H33N5O7S
Molecular Weight583.67 g/mol
Exact Mass583.21
IUPAC Nametert-butyl N-[[7-(benzenesulfonyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyanilino]pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-methylcarbamate
SMILESCOc1cc(Nc2ncnc3c2c(CN(C)C(=O)OC(C)(C)C)cn3S(=O)(=O)c2ccccc2)cc(CO)c1OC
InChIInChI=1S/C28H33N5O7S/c1-28(2,3)40-27(35)32(4)14-19-15-33(41(36,37)21-10-8-7-9-11-21)26-23(19)25(29-17-30-26)31-20-12-18(16-34)24(39-6)22(13-20)38-5/h7-13,15,17,34H,14,16H2,1-6H3,(H,29,30,31)
InChIKeyOAVFRFCDQQMTTJ-UHFFFAOYSA-N
XLogP4.29
TPSA145.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.67
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

tert-butyl 3-[[5-[[7-(benzenesulfonyl)-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methoxyphenyl]methyl-methylamino]propanoate
CID 59442236
7-(benzenesulfonyl)-5-[3-(dimethylamino)prop-1-ynyl]-N-(3-ethyl-4-methoxy-5-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl formate
CID 143753515
tert-butyl N-[3-[4-[3-(hydroxymethyl)-4-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propyl]-N-methylcarbamate
CID 118548411
2-[[5-[[7-(benzenesulfonyl)-5-[3-(methylamino)propyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dimethoxyphenyl]methyl-methylamino]acetic acid
CID 70862189
tert-butyl N-[[2-[bis(benzenesulfonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 25180911
tert-butyl N-[[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate
CID 68748546
tert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 66925017
tert-butyl N-[[10-(hydroxymethyl)anthracen-9-yl]methyl]-N-methylcarbamate
CID 86591329
tert-butyl N-[2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 23655114
2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoic acid
CID 107242371
tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(hydroxymethyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 172556569
[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]-benzylcarbamic acid
CID 67085950

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-(benzenesulfonyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyanilino]pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[7-(benzenesulfonyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyanilino]pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-methylcarbamate (CID 70862166) is tert-butyl N-[[7-(benzenesulfonyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyanilino]pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[7-(benzenesulfonyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyanilino]pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[7-(benzenesulfonyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyanilino]pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-methylcarbamate is COc1cc(Nc2ncnc3c2c(CN(C)C(=O)OC(C)(C)C)cn3S(=O)(=O)c2ccccc2)cc(CO)c1OC.
What is the InChIKey of tert-butyl N-[[7-(benzenesulfonyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyanilino]pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-methylcarbamate?
The InChIKey is OAVFRFCDQQMTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O7S/c1-28(2,3)40-27(35)32(4)14-19-15-33(41(36,37)21-10-8-7-9-11-21)26-23(19)25(29-17-30-26)31-20-12-18(16-34)24(39-6)22(13-20)38-5/h7-13,15,17,34H,14,16H2,1-6H3,(H,29,30,31).
What are the key properties of tert-butyl N-[[7-(benzenesulfonyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyanilino]pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[7-(benzenesulfonyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyanilino]pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-methylcarbamate has a molecular weight of 583.67 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[7-(benzenesulfonyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyanilino]pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 70862166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).