tert-butyl 4-[4-[7-(benzenesulfonyl)-4-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-methylphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate

C46H49N7O5S — CID 166520088

IUPACtert-butyl 4-[4-[7-(benzenesulfonyl)-4-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-methylphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate
SMILESCc1c(-c2ncnc3c2cc(-c2ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc2)n3S(=O)(=O)c2ccccc2)cccc1N1CCn2c(cc3c2CC(C)(C)C3)C1=O
InChIInChI=1S/C46H49N7O5S/c1-30-35(13-10-14-37(30)52-24-23-51-39(43(52)54)25-32-27-46(5,6)28-40(32)51)41-36-26-38(53(42(36)48-29-47-41)59(56,57)34-11-8-7-9-12-34)31-15-17-33(18-16-31)49-19-21-50(22-20-49)44(55)58-45(2,3)4/h7-18,25-26,29H,19-24,27-28H2,1-6H3
InChIKeyOUJPCFOEXLOPPR-UHFFFAOYSA-N
MW812.01 g/mol
LogP7.95
Rot. Bonds6

About tert-butyl 4-[4-[7-(benzenesulfonyl)-4-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-methylphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[7-(benzenesulfonyl)-4-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-methylphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate (PubChem CID 166520088) has the molecular formula C46H49N7O5S and a molecular weight of 812.01 g/mol. Its IUPAC name is tert-butyl 4-[4-[7-(benzenesulfonyl)-4-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-methylphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[7-(benzenesulfonyl)-4-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-methylphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate
PubChem CID166520088
Molecular FormulaC46H49N7O5S
Molecular Weight812.01 g/mol
Exact Mass811.35
IUPAC Nametert-butyl 4-[4-[7-(benzenesulfonyl)-4-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-methylphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate
SMILESCc1c(-c2ncnc3c2cc(-c2ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc2)n3S(=O)(=O)c2ccccc2)cccc1N1CCn2c(cc3c2CC(C)(C)C3)C1=O
InChIInChI=1S/C46H49N7O5S/c1-30-35(13-10-14-37(30)52-24-23-51-39(43(52)54)25-32-27-46(5,6)28-40(32)51)41-36-26-38(53(42(36)48-29-47-41)59(56,57)34-11-8-7-9-12-34)31-15-17-33(18-16-31)49-19-21-50(22-20-49)44(55)58-45(2,3)4/h7-18,25-26,29H,19-24,27-28H2,1-6H3
InChIKeyOUJPCFOEXLOPPR-UHFFFAOYSA-N
XLogP7.95
TPSA122.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.01
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[7-(benzenesulfonyl)-4-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-methylphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-[4-[3-(4-aminophenyl)-1-methylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 68998988
tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]piperidine-1-carboxylate
CID 90008246
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168516136
tert-butyl 4-[4-[3-(1-benzylpyrazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 118523915
tert-butyl 4-[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane
CID 144964260
tert-butyl 4-[4-[3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 90031144
tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 144586444
ethane;5-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
CID 145001741
tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 90030874
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-[3-(5,5-diethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]piperazine-1-carboxylate
CID 174216199
tert-butyl 4-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]phenyl]piperazine-1-carboxylate
CID 141267795

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[7-(benzenesulfonyl)-4-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-methylphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[7-(benzenesulfonyl)-4-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-methylphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate (CID 166520088) is tert-butyl 4-[4-[7-(benzenesulfonyl)-4-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-methylphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[7-(benzenesulfonyl)-4-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-methylphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[7-(benzenesulfonyl)-4-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-methylphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate is Cc1c(-c2ncnc3c2cc(-c2ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc2)n3S(=O)(=O)c2ccccc2)cccc1N1CCn2c(cc3c2CC(C)(C)C3)C1=O.
What is the InChIKey of tert-butyl 4-[4-[7-(benzenesulfonyl)-4-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-methylphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is OUJPCFOEXLOPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49N7O5S/c1-30-35(13-10-14-37(30)52-24-23-51-39(43(52)54)25-32-27-46(5,6)28-40(32)51)41-36-26-38(53(42(36)48-29-47-41)59(56,57)34-11-8-7-9-12-34)31-15-17-33(18-16-31)49-19-21-50(22-20-49)44(55)58-45(2,3)4/h7-18,25-26,29H,19-24,27-28H2,1-6H3.
What are the key properties of tert-butyl 4-[4-[7-(benzenesulfonyl)-4-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-methylphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[7-(benzenesulfonyl)-4-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-methylphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 812.01 g/mol, XLogP of 7.95, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[7-(benzenesulfonyl)-4-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-methylphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 166520088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).