7-(3-chlorophenyl)-N-ethyl-5,6-dimethyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide

C21H24ClN5O — CID 50829629

IUPAC7-(3-chlorophenyl)-N-ethyl-5,6-dimethyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
SMILESCCNC(=O)c1nc(N2CCCC2)c2c(C)c(C)n(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C21H24ClN5O/c1-4-23-21(28)18-24-19(26-10-5-6-11-26)17-13(2)14(3)27(20(17)25-18)16-9-7-8-15(22)12-16/h7-9,12H,4-6,10-11H2,1-3H3,(H,23,28)
InChIKeyZNGVEFISYQCJPD-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.04
Rot. Bonds4

About 7-(3-chlorophenyl)-N-ethyl-5,6-dimethyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide

7-(3-chlorophenyl)-N-ethyl-5,6-dimethyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide (PubChem CID 50829629) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-N-ethyl-5,6-dimethyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-(3-chlorophenyl)-N-ethyl-5,6-dimethyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
PubChem CID50829629
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC Name7-(3-chlorophenyl)-N-ethyl-5,6-dimethyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
SMILESCCNC(=O)c1nc(N2CCCC2)c2c(C)c(C)n(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C21H24ClN5O/c1-4-23-21(28)18-24-19(26-10-5-6-11-26)17-13(2)14(3)27(20(17)25-18)16-9-7-8-15(22)12-16/h7-9,12H,4-6,10-11H2,1-3H3,(H,23,28)
InChIKeyZNGVEFISYQCJPD-UHFFFAOYSA-N
XLogP4.04
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-N-ethyl-5,6-dimethyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of 7-(3-chlorophenyl)-N-ethyl-5,6-dimethyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide (CID 50829629) is 7-(3-chlorophenyl)-N-ethyl-5,6-dimethyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-(3-chlorophenyl)-N-ethyl-5,6-dimethyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for 7-(3-chlorophenyl)-N-ethyl-5,6-dimethyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide is CCNC(=O)c1nc(N2CCCC2)c2c(C)c(C)n(-c3cccc(Cl)c3)c2n1.
What is the InChIKey of 7-(3-chlorophenyl)-N-ethyl-5,6-dimethyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is ZNGVEFISYQCJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O/c1-4-23-21(28)18-24-19(26-10-5-6-11-26)17-13(2)14(3)27(20(17)25-18)16-9-7-8-15(22)12-16/h7-9,12H,4-6,10-11H2,1-3H3,(H,23,28).
What are the key properties of 7-(3-chlorophenyl)-N-ethyl-5,6-dimethyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide?
7-(3-chlorophenyl)-N-ethyl-5,6-dimethyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 397.91 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-N-ethyl-5,6-dimethyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 50829629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).