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

C25H20BrFN6O2 — CID 162434199

IUPACmethyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]carbamate
SMILESCOC(=O)NC(Cn1cc(-c2cnc3ccccc3c2)c2c(N)ncnc21)c1ccc(F)cc1Br
InChIInChI=1S/C25H20BrFN6O2/c1-35-25(34)32-21(17-7-6-16(27)9-19(17)26)12-33-11-18(22-23(28)30-13-31-24(22)33)15-8-14-4-2-3-5-20(14)29-10-15/h2-11,13,21H,12H2,1H3,(H,32,34)(H2,28,30,31)
InChIKeyQDAQSUAZRRBDPE-UHFFFAOYSA-N
MW535.38 g/mol
LogP5.23
Rot. Bonds5

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

methyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]carbamate (PubChem CID 162434199) has the molecular formula C25H20BrFN6O2 and a molecular weight of 535.38 g/mol. Its IUPAC name is methyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]carbamate
PubChem CID162434199
Molecular FormulaC25H20BrFN6O2
Molecular Weight535.38 g/mol
Exact Mass534.08
IUPAC Namemethyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]carbamate
SMILESCOC(=O)NC(Cn1cc(-c2cnc3ccccc3c2)c2c(N)ncnc21)c1ccc(F)cc1Br
InChIInChI=1S/C25H20BrFN6O2/c1-35-25(34)32-21(17-7-6-16(27)9-19(17)26)12-33-11-18(22-23(28)30-13-31-24(22)33)15-8-14-4-2-3-5-20(14)29-10-15/h2-11,13,21H,12H2,1H3,(H,32,34)(H2,28,30,31)
InChIKeyQDAQSUAZRRBDPE-UHFFFAOYSA-N
XLogP5.23
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.38
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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US20230295130, Example T-102
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US20230295130, Example T-41
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US20230295130, Example T-143
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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]carbamate?
The IUPAC name of methyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]carbamate (CID 162434199) is methyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for methyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]carbamate?
The canonical SMILES for methyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]carbamate is COC(=O)NC(Cn1cc(-c2cnc3ccccc3c2)c2c(N)ncnc21)c1ccc(F)cc1Br.
What is the InChIKey of methyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]carbamate?
The InChIKey is QDAQSUAZRRBDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrFN6O2/c1-35-25(34)32-21(17-7-6-16(27)9-19(17)26)12-33-11-18(22-23(28)30-13-31-24(22)33)15-8-14-4-2-3-5-20(14)29-10-15/h2-11,13,21H,12H2,1H3,(H,32,34)(H2,28,30,31).
What are the key properties of methyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]carbamate?
methyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]carbamate has a molecular weight of 535.38 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromo-4-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 162434199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).