4-[3-[(2-methyloxirane-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

C17H14N4O4 — CID 134538180

IUPAC4-[3-[(2-methyloxirane-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESCC1(C(=O)Nc2cccc(-c3ncnc4[nH]cc(C(=O)O)c34)c2)CO1
InChIInChI=1S/C17H14N4O4/c1-17(7-25-17)16(24)21-10-4-2-3-9(5-10)13-12-11(15(22)23)6-18-14(12)20-8-19-13/h2-6,8H,7H2,1H3,(H,21,24)(H,22,23)(H,18,19,20)
InChIKeyLFYFUZGUSARYJG-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.05
Rot. Bonds4

About 4-[3-[(2-methyloxirane-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

4-[3-[(2-methyloxirane-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 134538180) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is 4-[3-[(2-methyloxirane-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[3-[(2-methyloxirane-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID134538180
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name4-[3-[(2-methyloxirane-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESCC1(C(=O)Nc2cccc(-c3ncnc4[nH]cc(C(=O)O)c34)c2)CO1
InChIInChI=1S/C17H14N4O4/c1-17(7-25-17)16(24)21-10-4-2-3-9(5-10)13-12-11(15(22)23)6-18-14(12)20-8-19-13/h2-6,8H,7H2,1H3,(H,21,24)(H,22,23)(H,18,19,20)
InChIKeyLFYFUZGUSARYJG-UHFFFAOYSA-N
XLogP2.05
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-[3-(cyclohexene-1-carbonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538195
4-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538313
4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538252
ethyl 4-[3-[(2-methyl-3-phenylprop-2-enoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 123572071
ethyl 4-[3-(2-methylidenebutanoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599597
ethyl 4-[3-(2-fluoroprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599414
ethyl 4-[3-(2-methoxybut-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 123600937
2-methyl-N-[3-[5-(4-methyl-1,3-oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 137014786
2-(3-acetamidophenyl)pyridine-3-carboxylic acid
CID 53223643
ethyl 4-[3-(3-pyridin-2-ylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 123687727
ethyl 4-[3-[2-(methanesulfinamidomethyl)prop-2-enoylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 134547771
4-(dimethylamino)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-phenylpiperidine-4-carboxamide
CID 123468186

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methyloxirane-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[3-[(2-methyloxirane-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (CID 134538180) is 4-[3-[(2-methyloxirane-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[3-[(2-methyloxirane-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[3-[(2-methyloxirane-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is CC1(C(=O)Nc2cccc(-c3ncnc4[nH]cc(C(=O)O)c34)c2)CO1.
What is the InChIKey of 4-[3-[(2-methyloxirane-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is LFYFUZGUSARYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-17(7-25-17)16(24)21-10-4-2-3-9(5-10)13-12-11(15(22)23)6-18-14(12)20-8-19-13/h2-6,8H,7H2,1H3,(H,21,24)(H,22,23)(H,18,19,20).
What are the key properties of 4-[3-[(2-methyloxirane-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
4-[3-[(2-methyloxirane-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 338.32 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-methyloxirane-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 134538180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).