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

C27H28N6O2 — CID 127046298

IUPAC4-(4-benzamidophenyl)-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCn1c(C(=O)NCCN2CCCC2)cc2c(-c3ccc(NC(=O)c4ccccc4)cc3)ncnc21
InChIInChI=1S/C27H28N6O2/c1-32-23(27(35)28-13-16-33-14-5-6-15-33)17-22-24(29-18-30-25(22)32)19-9-11-21(12-10-19)31-26(34)20-7-3-2-4-8-20/h2-4,7-12,17-18H,5-6,13-16H2,1H3,(H,28,35)(H,31,34)
InChIKeyVDJFDZIICOTJPI-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.71
Rot. Bonds7

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

4-(4-benzamidophenyl)-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 127046298) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 4-(4-benzamidophenyl)-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(4-benzamidophenyl)-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID127046298
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name4-(4-benzamidophenyl)-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCn1c(C(=O)NCCN2CCCC2)cc2c(-c3ccc(NC(=O)c4ccccc4)cc3)ncnc21
InChIInChI=1S/C27H28N6O2/c1-32-23(27(35)28-13-16-33-14-5-6-15-33)17-22-24(29-18-30-25(22)32)19-9-11-21(12-10-19)31-26(34)20-7-3-2-4-8-20/h2-4,7-12,17-18H,5-6,13-16H2,1H3,(H,28,35)(H,31,34)
InChIKeyVDJFDZIICOTJPI-UHFFFAOYSA-N
XLogP3.71
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzamidophenyl)-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(4-benzamidophenyl)-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 127046298) is 4-(4-benzamidophenyl)-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(4-benzamidophenyl)-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(4-benzamidophenyl)-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide is Cn1c(C(=O)NCCN2CCCC2)cc2c(-c3ccc(NC(=O)c4ccccc4)cc3)ncnc21.
What is the InChIKey of 4-(4-benzamidophenyl)-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is VDJFDZIICOTJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-32-23(27(35)28-13-16-33-14-5-6-15-33)17-22-24(29-18-30-25(22)32)19-9-11-21(12-10-19)31-26(34)20-7-3-2-4-8-20/h2-4,7-12,17-18H,5-6,13-16H2,1H3,(H,28,35)(H,31,34).
What are the key properties of 4-(4-benzamidophenyl)-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
4-(4-benzamidophenyl)-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzamidophenyl)-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 127046298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).