4-[4-[(4-cyanobenzoyl)amino]phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide

C28H27N7O2 — CID 127047798

IUPAC4-[4-[(4-cyanobenzoyl)amino]phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCn1c(C(=O)NCCN2CCCC2)cc2c(-c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)ncnc21
InChIInChI=1S/C28H27N7O2/c1-34-24(28(37)30-12-15-35-13-2-3-14-35)16-23-25(31-18-32-26(23)34)20-8-10-22(11-9-20)33-27(36)21-6-4-19(17-29)5-7-21/h4-11,16,18H,2-3,12-15H2,1H3,(H,30,37)(H,33,36)
InChIKeyDSFBABFSUFTFPT-UHFFFAOYSA-N
MW493.57 g/mol
LogP3.58
Rot. Bonds7

About 4-[4-[(4-cyanobenzoyl)amino]phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide

4-[4-[(4-cyanobenzoyl)amino]phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 127047798) has the molecular formula C28H27N7O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is 4-[4-[(4-cyanobenzoyl)amino]phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[4-[(4-cyanobenzoyl)amino]phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID127047798
Molecular FormulaC28H27N7O2
Molecular Weight493.57 g/mol
Exact Mass493.22
IUPAC Name4-[4-[(4-cyanobenzoyl)amino]phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCn1c(C(=O)NCCN2CCCC2)cc2c(-c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)ncnc21
InChIInChI=1S/C28H27N7O2/c1-34-24(28(37)30-12-15-35-13-2-3-14-35)16-23-25(31-18-32-26(23)34)20-8-10-22(11-9-20)33-27(36)21-6-4-19(17-29)5-7-21/h4-11,16,18H,2-3,12-15H2,1H3,(H,30,37)(H,33,36)
InChIKeyDSFBABFSUFTFPT-UHFFFAOYSA-N
XLogP3.58
TPSA115.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[(4-cyanobenzoyl)amino]phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)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-[(4-cyanobenzoyl)amino]phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[4-[(4-cyanobenzoyl)amino]phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 127047798) is 4-[4-[(4-cyanobenzoyl)amino]phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[4-[(4-cyanobenzoyl)amino]phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[4-[(4-cyanobenzoyl)amino]phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide is Cn1c(C(=O)NCCN2CCCC2)cc2c(-c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)ncnc21.
What is the InChIKey of 4-[4-[(4-cyanobenzoyl)amino]phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is DSFBABFSUFTFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2/c1-34-24(28(37)30-12-15-35-13-2-3-14-35)16-23-25(31-18-32-26(23)34)20-8-10-22(11-9-20)33-27(36)21-6-4-19(17-29)5-7-21/h4-11,16,18H,2-3,12-15H2,1H3,(H,30,37)(H,33,36).
What are the key properties of 4-[4-[(4-cyanobenzoyl)amino]phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
4-[4-[(4-cyanobenzoyl)amino]phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 493.57 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-cyanobenzoyl)amino]phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 127047798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).