4-(4-acetamidophenyl)-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide

C23H28N6O3 — CID 127047799

IUPAC4-(4-acetamidophenyl)-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCCN2CCOCC2)n3C)cc1
InChIInChI=1S/C23H28N6O3/c1-16(30)27-18-6-4-17(5-7-18)21-19-14-20(28(2)22(19)26-15-25-21)23(31)24-8-3-9-29-10-12-32-13-11-29/h4-7,14-15H,3,8-13H2,1-2H3,(H,24,31)(H,27,30)
InChIKeyJJAKLXKKJVUPJB-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.05
Rot. Bonds7

About 4-(4-acetamidophenyl)-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide

4-(4-acetamidophenyl)-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 127047799) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 4-(4-acetamidophenyl)-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(4-acetamidophenyl)-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID127047799
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name4-(4-acetamidophenyl)-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCCN2CCOCC2)n3C)cc1
InChIInChI=1S/C23H28N6O3/c1-16(30)27-18-6-4-17(5-7-18)21-19-14-20(28(2)22(19)26-15-25-21)23(31)24-8-3-9-29-10-12-32-13-11-29/h4-7,14-15H,3,8-13H2,1-2H3,(H,24,31)(H,27,30)
InChIKeyJJAKLXKKJVUPJB-UHFFFAOYSA-N
XLogP2.05
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetamidophenyl)-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(4-acetamidophenyl)-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 127047799) is 4-(4-acetamidophenyl)-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(4-acetamidophenyl)-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(4-acetamidophenyl)-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide is CC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCCN2CCOCC2)n3C)cc1.
What is the InChIKey of 4-(4-acetamidophenyl)-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is JJAKLXKKJVUPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-16(30)27-18-6-4-17(5-7-18)21-19-14-20(28(2)22(19)26-15-25-21)23(31)24-8-3-9-29-10-12-32-13-11-29/h4-7,14-15H,3,8-13H2,1-2H3,(H,24,31)(H,27,30).
What are the key properties of 4-(4-acetamidophenyl)-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
4-(4-acetamidophenyl)-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetamidophenyl)-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 127047799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).