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

C26H34N6O3 — CID 127047801

IUPAC4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCn1c(C(=O)NCCCN2CCOCC2)cc2c(-c3ccc(NC(=O)C(C)(C)C)cc3)ncnc21
InChIInChI=1S/C26H34N6O3/c1-26(2,3)25(34)30-19-8-6-18(7-9-19)22-20-16-21(31(4)23(20)29-17-28-22)24(33)27-10-5-11-32-12-14-35-15-13-32/h6-9,16-17H,5,10-15H2,1-4H3,(H,27,33)(H,30,34)
InChIKeyZASOBZCIMVEQFU-UHFFFAOYSA-N
MW478.60 g/mol
LogP3.07
Rot. Bonds7

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

4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 127047801) has the molecular formula C26H34N6O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID127047801
Molecular FormulaC26H34N6O3
Molecular Weight478.60 g/mol
Exact Mass478.27
IUPAC Name4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCn1c(C(=O)NCCCN2CCOCC2)cc2c(-c3ccc(NC(=O)C(C)(C)C)cc3)ncnc21
InChIInChI=1S/C26H34N6O3/c1-26(2,3)25(34)30-19-8-6-18(7-9-19)22-20-16-21(31(4)23(20)29-17-28-22)24(33)27-10-5-11-32-12-14-35-15-13-32/h6-9,16-17H,5,10-15H2,1-4H3,(H,27,33)(H,30,34)
InChIKeyZASOBZCIMVEQFU-UHFFFAOYSA-N
XLogP3.07
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 127047801) is 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide is Cn1c(C(=O)NCCCN2CCOCC2)cc2c(-c3ccc(NC(=O)C(C)(C)C)cc3)ncnc21.
What is the InChIKey of 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ZASOBZCIMVEQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3/c1-26(2,3)25(34)30-19-8-6-18(7-9-19)22-20-16-21(31(4)23(20)29-17-28-22)24(33)27-10-5-11-32-12-14-35-15-13-32/h6-9,16-17H,5,10-15H2,1-4H3,(H,27,33)(H,30,34).
What are the key properties of 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 478.60 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 127047801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).