7-[3-(6-aminohexylcarbamoyl)phenyl]-2-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

C27H30N6O3 — CID 159647622

IUPAC7-[3-(6-aminohexylcarbamoyl)phenyl]-2-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
SMILESCc1ccc(-c2nc(C(N)=O)c3c(n2)N(c2cccc(C(=O)NCCCCCCN)c2)C(=O)C3)cc1
InChIInChI=1S/C27H30N6O3/c1-17-9-11-18(12-10-17)25-31-23(24(29)35)21-16-22(34)33(26(21)32-25)20-8-6-7-19(15-20)27(36)30-14-5-3-2-4-13-28/h6-12,15H,2-5,13-14,16,28H2,1H3,(H2,29,35)(H,30,36)
InChIKeyHGFFTMUQJXCVOR-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.02
Rot. Bonds10

About 7-[3-(6-aminohexylcarbamoyl)phenyl]-2-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

7-[3-(6-aminohexylcarbamoyl)phenyl]-2-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide (PubChem CID 159647622) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 7-[3-(6-aminohexylcarbamoyl)phenyl]-2-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name7-[3-(6-aminohexylcarbamoyl)phenyl]-2-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
PubChem CID159647622
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name7-[3-(6-aminohexylcarbamoyl)phenyl]-2-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
SMILESCc1ccc(-c2nc(C(N)=O)c3c(n2)N(c2cccc(C(=O)NCCCCCCN)c2)C(=O)C3)cc1
InChIInChI=1S/C27H30N6O3/c1-17-9-11-18(12-10-17)25-31-23(24(29)35)21-16-22(34)33(26(21)32-25)20-8-6-7-19(15-20)27(36)30-14-5-3-2-4-13-28/h6-12,15H,2-5,13-14,16,28H2,1H3,(H2,29,35)(H,30,36)
InChIKeyHGFFTMUQJXCVOR-UHFFFAOYSA-N
XLogP3.02
TPSA144.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-(3-butylphenyl)-2-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide;hexakis(carbon dioxide);bis(7-(3-ethylphenyl)-2-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide);bis(7-(3-methylphenyl)-2-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide);2-(4-methylphenyl)-6-oxo-7-(3-propylphenyl)-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 160935841
7-(3-methylphenyl)-6-oxo-2-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 158540899
7-(4-methylphenyl)-6-oxo-2-(4-propoxyphenyl)-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 162106166
3-(2,5-dioxopyrrolidin-1-yl)-N-octylbenzamide
CID 125135751
2-(1H-imidazol-2-yl)-7-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 152794952
N-(6-aminohexyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide
CID 164898088
N-(6-aminohexyl)-3-(tert-butylamino)benzamide
CID 67566948
N-(8-aminooctyl)-3-bromobenzamide
CID 54790956
N-(3-aminopropyl)-2-(4-cyanophenyl)-1-(4-methylphenyl)benzimidazole-5-carboxamide
CID 164898062
N-(3-aminopropyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;hydrochloride
CID 119408150
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 19295428
N-[2-(4-methylphenoxy)ethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9425252

Frequently Asked Questions

What is the IUPAC name of 7-[3-(6-aminohexylcarbamoyl)phenyl]-2-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The IUPAC name of 7-[3-(6-aminohexylcarbamoyl)phenyl]-2-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide (CID 159647622) is 7-[3-(6-aminohexylcarbamoyl)phenyl]-2-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 7-[3-(6-aminohexylcarbamoyl)phenyl]-2-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The canonical SMILES for 7-[3-(6-aminohexylcarbamoyl)phenyl]-2-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide is Cc1ccc(-c2nc(C(N)=O)c3c(n2)N(c2cccc(C(=O)NCCCCCCN)c2)C(=O)C3)cc1.
What is the InChIKey of 7-[3-(6-aminohexylcarbamoyl)phenyl]-2-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The InChIKey is HGFFTMUQJXCVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-17-9-11-18(12-10-17)25-31-23(24(29)35)21-16-22(34)33(26(21)32-25)20-8-6-7-19(15-20)27(36)30-14-5-3-2-4-13-28/h6-12,15H,2-5,13-14,16,28H2,1H3,(H2,29,35)(H,30,36).
What are the key properties of 7-[3-(6-aminohexylcarbamoyl)phenyl]-2-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
7-[3-(6-aminohexylcarbamoyl)phenyl]-2-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide has a molecular weight of 486.58 g/mol, XLogP of 3.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(6-aminohexylcarbamoyl)phenyl]-2-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 159647622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).