methyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate

C14H11BrN4O2 — CID 71720884

IUPACmethyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate
SMILESCOC(=O)c1cc(Nc2ncnc3[nH]ccc23)ccc1Br
InChIInChI=1S/C14H11BrN4O2/c1-21-14(20)10-6-8(2-3-11(10)15)19-13-9-4-5-16-12(9)17-7-18-13/h2-7H,1H3,(H2,16,17,18,19)
InChIKeyYHDDNFHODNKNQV-UHFFFAOYSA-N
MW347.17 g/mol
LogP3.25
Rot. Bonds3

About methyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate

methyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate (PubChem CID 71720884) has the molecular formula C14H11BrN4O2 and a molecular weight of 347.17 g/mol. Its IUPAC name is methyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate
PubChem CID71720884
Molecular FormulaC14H11BrN4O2
Molecular Weight347.17 g/mol
Exact Mass346.01
IUPAC Namemethyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate
SMILESCOC(=O)c1cc(Nc2ncnc3[nH]ccc23)ccc1Br
InChIInChI=1S/C14H11BrN4O2/c1-21-14(20)10-6-8(2-3-11(10)15)19-13-9-4-5-16-12(9)17-7-18-13/h2-7H,1H3,(H2,16,17,18,19)
InChIKeyYHDDNFHODNKNQV-UHFFFAOYSA-N
XLogP3.25
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(5-acrylamido-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 118705186
Jak3-IN-6
CID 89629876
methyl 3-[[4-(aminomethyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189152
prop-2-ynyl 3-[[4-[(dimethylamino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189162
methyl 3-[[1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[(dimethylamino)methyl]piperidine-4-carbonyl]amino]benzoate
CID 122189173
methyl 3-[[4-[(dimethylamino)methyl]-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189174
ethyl 4-[3-(2-bromoprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599411
ethyl 4-[3-(but-2-ynoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599413
ethyl 4-{3-[(2-fluoroacryloyl)amino]phenyl}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599414
ethyl 4-[3-(2-methylidenebutanoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599597
ethyl 4-[3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599598
methyl 4-{4-fluoro-3-[(2-methylacryloyl)amino]phenyl}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89629990

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate?
The IUPAC name of methyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate (CID 71720884) is methyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate.
What is the SMILES notation for methyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate?
The canonical SMILES for methyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate is COC(=O)c1cc(Nc2ncnc3[nH]ccc23)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate?
The InChIKey is YHDDNFHODNKNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O2/c1-21-14(20)10-6-8(2-3-11(10)15)19-13-9-4-5-16-12(9)17-7-18-13/h2-7H,1H3,(H2,16,17,18,19).
What are the key properties of methyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate?
methyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate has a molecular weight of 347.17 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate is sourced from PubChem (CID 71720884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).