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

C24H30N6O3 — CID 127047800

IUPAC7-methyl-N-(3-morpholin-4-ylpropyl)-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCCC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCCN2CCOCC2)n3C)cc1
InChIInChI=1S/C24H30N6O3/c1-3-21(31)28-18-7-5-17(6-8-18)22-19-15-20(29(2)23(19)27-16-26-22)24(32)25-9-4-10-30-11-13-33-14-12-30/h5-8,15-16H,3-4,9-14H2,1-2H3,(H,25,32)(H,28,31)
InChIKeyVUBOLLJBJPCSSM-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.44
Rot. Bonds8

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

7-methyl-N-(3-morpholin-4-ylpropyl)-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 127047800) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 7-methyl-N-(3-morpholin-4-ylpropyl)-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-methyl-N-(3-morpholin-4-ylpropyl)-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID127047800
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name7-methyl-N-(3-morpholin-4-ylpropyl)-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCCC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCCN2CCOCC2)n3C)cc1
InChIInChI=1S/C24H30N6O3/c1-3-21(31)28-18-7-5-17(6-8-18)22-19-15-20(29(2)23(19)27-16-26-22)24(32)25-9-4-10-30-11-13-33-14-12-30/h5-8,15-16H,3-4,9-14H2,1-2H3,(H,25,32)(H,28,31)
InChIKeyVUBOLLJBJPCSSM-UHFFFAOYSA-N
XLogP2.44
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.44
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 7-methyl-N-(3-morpholin-4-ylpropyl)-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 7-methyl-N-(3-morpholin-4-ylpropyl)-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 127047800) is 7-methyl-N-(3-morpholin-4-ylpropyl)-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-methyl-N-(3-morpholin-4-ylpropyl)-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 7-methyl-N-(3-morpholin-4-ylpropyl)-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide is CCC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCCN2CCOCC2)n3C)cc1.
What is the InChIKey of 7-methyl-N-(3-morpholin-4-ylpropyl)-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is VUBOLLJBJPCSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-3-21(31)28-18-7-5-17(6-8-18)22-19-15-20(29(2)23(19)27-16-26-22)24(32)25-9-4-10-30-11-13-33-14-12-30/h5-8,15-16H,3-4,9-14H2,1-2H3,(H,25,32)(H,28,31).
What are the key properties of 7-methyl-N-(3-morpholin-4-ylpropyl)-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide?
7-methyl-N-(3-morpholin-4-ylpropyl)-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-(3-morpholin-4-ylpropyl)-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 127047800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).