tert-butyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate

C29H28BrFN6O2 — CID 166941734

IUPACtert-butyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(Cn1cc(-c2cnc3ccccc3c2)c2c(N)ncnc21)c1ccc(F)cc1Br
InChIInChI=1S/C29H28BrFN6O2/c1-29(2,3)39-28(38)36(4)24(20-10-9-19(31)12-22(20)30)15-37-14-21(25-26(32)34-16-35-27(25)37)18-11-17-7-5-6-8-23(17)33-13-18/h5-14,16,24H,15H2,1-4H3,(H2,32,34,35)
InChIKeyQXNVESFCUQRWBU-UHFFFAOYSA-N
MW591.49 g/mol
LogP6.74
Rot. Bonds5

About tert-butyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate

tert-butyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate (PubChem CID 166941734) has the molecular formula C29H28BrFN6O2 and a molecular weight of 591.49 g/mol. Its IUPAC name is tert-butyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate
PubChem CID166941734
Molecular FormulaC29H28BrFN6O2
Molecular Weight591.49 g/mol
Exact Mass590.14
IUPAC Nametert-butyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(Cn1cc(-c2cnc3ccccc3c2)c2c(N)ncnc21)c1ccc(F)cc1Br
InChIInChI=1S/C29H28BrFN6O2/c1-29(2,3)39-28(38)36(4)24(20-10-9-19(31)12-22(20)30)15-37-14-21(25-26(32)34-16-35-27(25)37)18-11-17-7-5-6-8-23(17)33-13-18/h5-14,16,24H,15H2,1-4H3,(H2,32,34,35)
InChIKeyQXNVESFCUQRWBU-UHFFFAOYSA-N
XLogP6.74
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.49
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate with MolForge

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Related Compounds

7-butyl-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 150330837
methyl N-(15-amino-4-fluoro-17-quinolin-3-yl-10,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-8-yl)carbamate
CID 162434200
tert-butyl 2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate
CID 156877045
tert-butyl N-[(8S)-4-amino-9-deuterio-6-methylidene-5-quinolin-3-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-8-yl]carbamate
CID 175855078
7-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 57308498
1-[(3R)-3-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one
CID 150009844
[4-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]piperazin-1-yl] tert-butyl carbonate
CID 57165586
methyl 4-[4-amino-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate
CID 134551047
tert-butyl N-[2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate
CID 118063270
(4-amino-5-quinolin-3-yl-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl)-tert-butylcarbamic acid
CID 121293423
[(8R)-4-amino-5-quinolin-3-yl-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-tert-butylcarbamic acid
CID 121293422
N-(4-amino-6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl)-N-methylprop-2-enamide
CID 121433749

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate (CID 166941734) is tert-butyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C(Cn1cc(-c2cnc3ccccc3c2)c2c(N)ncnc21)c1ccc(F)cc1Br.
What is the InChIKey of tert-butyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate?
The InChIKey is QXNVESFCUQRWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrFN6O2/c1-29(2,3)39-28(38)36(4)24(20-10-9-19(31)12-22(20)30)15-37-14-21(25-26(32)34-16-35-27(25)37)18-11-17-7-5-6-8-23(17)33-13-18/h5-14,16,24H,15H2,1-4H3,(H2,32,34,35).
What are the key properties of tert-butyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate?
tert-butyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate has a molecular weight of 591.49 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate is sourced from PubChem (CID 166941734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).