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

C22H26N6O2 — CID 127047119

IUPAC4-(4-acetamidophenyl)-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCN2CCCC2)n3C)cc1
InChIInChI=1S/C22H26N6O2/c1-15(29)26-17-7-5-16(6-8-17)20-18-13-19(27(2)21(18)25-14-24-20)22(30)23-9-12-28-10-3-4-11-28/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,23,30)(H,26,29)
InChIKeyPKNUEHBCMNVIHP-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.42
Rot. Bonds6

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

4-(4-acetamidophenyl)-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 127047119) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-(4-acetamidophenyl)-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(4-acetamidophenyl)-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID127047119
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name4-(4-acetamidophenyl)-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCN2CCCC2)n3C)cc1
InChIInChI=1S/C22H26N6O2/c1-15(29)26-17-7-5-16(6-8-17)20-18-13-19(27(2)21(18)25-14-24-20)22(30)23-9-12-28-10-3-4-11-28/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,23,30)(H,26,29)
InChIKeyPKNUEHBCMNVIHP-UHFFFAOYSA-N
XLogP2.42
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetamidophenyl)-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(4-acetamidophenyl)-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 127047119) is 4-(4-acetamidophenyl)-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(4-acetamidophenyl)-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(4-acetamidophenyl)-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide is CC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCN2CCCC2)n3C)cc1.
What is the InChIKey of 4-(4-acetamidophenyl)-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is PKNUEHBCMNVIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-15(29)26-17-7-5-16(6-8-17)20-18-13-19(27(2)21(18)25-14-24-20)22(30)23-9-12-28-10-3-4-11-28/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,23,30)(H,26,29).
What are the key properties of 4-(4-acetamidophenyl)-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
4-(4-acetamidophenyl)-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetamidophenyl)-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 127047119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).