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

C23H28N6O2 — CID 127046091

IUPAC7-methyl-4-[4-(propanoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCCC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCN2CCCC2)n3C)cc1
InChIInChI=1S/C23H28N6O2/c1-3-20(30)27-17-8-6-16(7-9-17)21-18-14-19(28(2)22(18)26-15-25-21)23(31)24-10-13-29-11-4-5-12-29/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,24,31)(H,27,30)
InChIKeyRQMHEIBGIMINQX-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.81
Rot. Bonds7

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

7-methyl-4-[4-(propanoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 127046091) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 7-methyl-4-[4-(propanoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-methyl-4-[4-(propanoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID127046091
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name7-methyl-4-[4-(propanoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCCC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCN2CCCC2)n3C)cc1
InChIInChI=1S/C23H28N6O2/c1-3-20(30)27-17-8-6-16(7-9-17)21-18-14-19(28(2)22(18)26-15-25-21)23(31)24-10-13-29-11-4-5-12-29/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,24,31)(H,27,30)
InChIKeyRQMHEIBGIMINQX-UHFFFAOYSA-N
XLogP2.81
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[4-(propanoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 7-methyl-4-[4-(propanoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 127046091) is 7-methyl-4-[4-(propanoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-methyl-4-[4-(propanoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 7-methyl-4-[4-(propanoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide is CCC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCN2CCCC2)n3C)cc1.
What is the InChIKey of 7-methyl-4-[4-(propanoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is RQMHEIBGIMINQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-3-20(30)27-17-8-6-16(7-9-17)21-18-14-19(28(2)22(18)26-15-25-21)23(31)24-10-13-29-11-4-5-12-29/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,24,31)(H,27,30).
What are the key properties of 7-methyl-4-[4-(propanoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
7-methyl-4-[4-(propanoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 420.52 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[4-(propanoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 127046091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).