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

C25H24ClN5O — CID 50829657

IUPACN-(3-chlorophenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
SMILESCc1c(C)n(-c2ccccc2)c2nc(C(=O)Nc3cccc(Cl)c3)nc(N3CCCC3)c12
InChIInChI=1S/C25H24ClN5O/c1-16-17(2)31(20-11-4-3-5-12-20)24-21(16)23(30-13-6-7-14-30)28-22(29-24)25(32)27-19-10-8-9-18(26)15-19/h3-5,8-12,15H,6-7,13-14H2,1-2H3,(H,27,32)
InChIKeyCZEHZWWPCLFJSL-UHFFFAOYSA-N
MW445.95 g/mol
LogP5.54
Rot. Bonds4

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

N-(3-chlorophenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide (PubChem CID 50829657) has the molecular formula C25H24ClN5O and a molecular weight of 445.95 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
PubChem CID50829657
Molecular FormulaC25H24ClN5O
Molecular Weight445.95 g/mol
Exact Mass445.17
IUPAC NameN-(3-chlorophenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
SMILESCc1c(C)n(-c2ccccc2)c2nc(C(=O)Nc3cccc(Cl)c3)nc(N3CCCC3)c12
InChIInChI=1S/C25H24ClN5O/c1-16-17(2)31(20-11-4-3-5-12-20)24-21(16)23(30-13-6-7-14-30)28-22(29-24)25(32)27-19-10-8-9-18(26)15-19/h3-5,8-12,15H,6-7,13-14H2,1-2H3,(H,27,32)
InChIKeyCZEHZWWPCLFJSL-UHFFFAOYSA-N
XLogP5.54
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methylphenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 50829708
7-(3-chlorophenyl)-N-ethyl-5,6-dimethyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 50829629
N-(2,6-dimethylphenyl)-5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 46386688
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
7-(3-chlorophenyl)-5,6-dimethyl-N-(2-methylbutan-2-yl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 50829621
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
N-(3-chlorophenyl)-2-methyl-4-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 53190858
N-(3-chlorophenyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide
CID 42690640
N-(3-chlorophenyl)-6-methyl-2-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109333957
N-(3-chlorophenyl)-5-piperidin-1-ylpyridine-3-carboxamide
CID 109226552

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide (CID 50829657) is N-(3-chlorophenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide is Cc1c(C)n(-c2ccccc2)c2nc(C(=O)Nc3cccc(Cl)c3)nc(N3CCCC3)c12.
What is the InChIKey of N-(3-chlorophenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is CZEHZWWPCLFJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O/c1-16-17(2)31(20-11-4-3-5-12-20)24-21(16)23(30-13-6-7-14-30)28-22(29-24)25(32)27-19-10-8-9-18(26)15-19/h3-5,8-12,15H,6-7,13-14H2,1-2H3,(H,27,32).
What are the key properties of N-(3-chlorophenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide?
N-(3-chlorophenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 445.95 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 50829657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).