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

C24H30ClN5O — CID 50829621

IUPAC7-(3-chlorophenyl)-5,6-dimethyl-N-(2-methylbutan-2-yl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
SMILESCCC(C)(C)NC(=O)c1nc(N2CCCC2)c2c(C)c(C)n(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C24H30ClN5O/c1-6-24(4,5)28-23(31)20-26-21(29-12-7-8-13-29)19-15(2)16(3)30(22(19)27-20)18-11-9-10-17(25)14-18/h9-11,14H,6-8,12-13H2,1-5H3,(H,28,31)
InChIKeyBUJUMNWFOBQANZ-UHFFFAOYSA-N
MW439.99 g/mol
LogP5.21
Rot. Bonds5

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

7-(3-chlorophenyl)-5,6-dimethyl-N-(2-methylbutan-2-yl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide (PubChem CID 50829621) has the molecular formula C24H30ClN5O and a molecular weight of 439.99 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-5,6-dimethyl-N-(2-methylbutan-2-yl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-(3-chlorophenyl)-5,6-dimethyl-N-(2-methylbutan-2-yl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
PubChem CID50829621
Molecular FormulaC24H30ClN5O
Molecular Weight439.99 g/mol
Exact Mass439.21
IUPAC Name7-(3-chlorophenyl)-5,6-dimethyl-N-(2-methylbutan-2-yl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
SMILESCCC(C)(C)NC(=O)c1nc(N2CCCC2)c2c(C)c(C)n(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C24H30ClN5O/c1-6-24(4,5)28-23(31)20-26-21(29-12-7-8-13-29)19-15(2)16(3)30(22(19)27-20)18-11-9-10-17(25)14-18/h9-11,14H,6-8,12-13H2,1-5H3,(H,28,31)
InChIKeyBUJUMNWFOBQANZ-UHFFFAOYSA-N
XLogP5.21
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.99
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(3-chlorophenyl)-N-ethyl-5,6-dimethyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 50829629
N-(3-chlorophenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 50829657
N,5,6-trimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 50829660
5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylic acid
CID 46257814
N-(3-chloro-4-methylphenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 50829708
N-(2,6-dimethylphenyl)-5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 46386688
N-cyclopentyl-5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 50829647
N-[(2-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 46386698
1-(3-chlorophenyl)-N-(2-methylbutan-2-yl)piperidine-4-carboxamide
CID 17153110
2,3-dihydroindol-1-yl-(5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-2-yl)methanone
CID 50829678
1-(3-chlorophenyl)azonane
CID 145391535
N-(3-chlorophenyl)-2-methyl-4-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 53190858

Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-5,6-dimethyl-N-(2-methylbutan-2-yl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of 7-(3-chlorophenyl)-5,6-dimethyl-N-(2-methylbutan-2-yl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide (CID 50829621) is 7-(3-chlorophenyl)-5,6-dimethyl-N-(2-methylbutan-2-yl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-(3-chlorophenyl)-5,6-dimethyl-N-(2-methylbutan-2-yl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for 7-(3-chlorophenyl)-5,6-dimethyl-N-(2-methylbutan-2-yl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide is CCC(C)(C)NC(=O)c1nc(N2CCCC2)c2c(C)c(C)n(-c3cccc(Cl)c3)c2n1.
What is the InChIKey of 7-(3-chlorophenyl)-5,6-dimethyl-N-(2-methylbutan-2-yl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is BUJUMNWFOBQANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O/c1-6-24(4,5)28-23(31)20-26-21(29-12-7-8-13-29)19-15(2)16(3)30(22(19)27-20)18-11-9-10-17(25)14-18/h9-11,14H,6-8,12-13H2,1-5H3,(H,28,31).
What are the key properties of 7-(3-chlorophenyl)-5,6-dimethyl-N-(2-methylbutan-2-yl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide?
7-(3-chlorophenyl)-5,6-dimethyl-N-(2-methylbutan-2-yl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 439.99 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-5,6-dimethyl-N-(2-methylbutan-2-yl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 50829621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).