4-[3-(cyclohexene-1-carbonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

C20H18N4O3 — CID 134538195

IUPAC4-[3-(cyclohexene-1-carbonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESO=C(Nc1cccc(-c2ncnc3[nH]cc(C(=O)O)c23)c1)C1=CCCCC1
InChIInChI=1S/C20H18N4O3/c25-19(12-5-2-1-3-6-12)24-14-8-4-7-13(9-14)17-16-15(20(26)27)10-21-18(16)23-11-22-17/h4-5,7-11H,1-3,6H2,(H,24,25)(H,26,27)(H,21,22,23)
InChIKeyYTCJAWAKPKVDBB-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.76
Rot. Bonds4

About 4-[3-(cyclohexene-1-carbonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

4-[3-(cyclohexene-1-carbonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 134538195) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-[3-(cyclohexene-1-carbonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclohexene-1-carbonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID134538195
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name4-[3-(cyclohexene-1-carbonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESO=C(Nc1cccc(-c2ncnc3[nH]cc(C(=O)O)c23)c1)C1=CCCCC1
InChIInChI=1S/C20H18N4O3/c25-19(12-5-2-1-3-6-12)24-14-8-4-7-13(9-14)17-16-15(20(26)27)10-21-18(16)23-11-22-17/h4-5,7-11H,1-3,6H2,(H,24,25)(H,26,27)(H,21,22,23)
InChIKeyYTCJAWAKPKVDBB-UHFFFAOYSA-N
XLogP3.76
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[(2-methyloxirane-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538180
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-methoxybut-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 123600937
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-methyl-3-phenylprop-2-enoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 123572071
4-(cyclohexene-1-carbonylamino)benzoic acid
CID 21486323
4-[4-(phenylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 177257040
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-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3-pyridin-4-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162361974

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclohexene-1-carbonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[3-(cyclohexene-1-carbonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (CID 134538195) is 4-[3-(cyclohexene-1-carbonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclohexene-1-carbonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[3-(cyclohexene-1-carbonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is O=C(Nc1cccc(-c2ncnc3[nH]cc(C(=O)O)c23)c1)C1=CCCCC1.
What is the InChIKey of 4-[3-(cyclohexene-1-carbonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is YTCJAWAKPKVDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c25-19(12-5-2-1-3-6-12)24-14-8-4-7-13(9-14)17-16-15(20(26)27)10-21-18(16)23-11-22-17/h4-5,7-11H,1-3,6H2,(H,24,25)(H,26,27)(H,21,22,23).
What are the key properties of 4-[3-(cyclohexene-1-carbonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
4-[3-(cyclohexene-1-carbonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 362.39 g/mol, XLogP of 3.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclohexene-1-carbonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 134538195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).