5-(4-chlorophenyl)-7-(4-methylphenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine

C46H42Cl2N8 — CID 139085834

IUPAC5-(4-chlorophenyl)-7-(4-methylphenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(N4CCCC4)ncnc32)cc1.Cc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(N4CCCC4)ncnc32)cc1
InChIInChI=1S/2C23H21ClN4/c2*1-16-4-10-19(11-5-16)28-14-20(17-6-8-18(24)9-7-17)21-22(25-15-26-23(21)28)27-12-2-3-13-27/h2*4-11,14-15H,2-3,12-13H2,1H3
InChIKeyGAGYUBMHGXOQQK-UHFFFAOYSA-N
MW777.80 g/mol
LogP11.30
Rot. Bonds6

About 5-(4-chlorophenyl)-7-(4-methylphenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine

5-(4-chlorophenyl)-7-(4-methylphenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine (PubChem CID 139085834) has the molecular formula C46H42Cl2N8 and a molecular weight of 777.80 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-(4-methylphenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-7-(4-methylphenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine
PubChem CID139085834
Molecular FormulaC46H42Cl2N8
Molecular Weight777.80 g/mol
Exact Mass776.29
IUPAC Name5-(4-chlorophenyl)-7-(4-methylphenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(N4CCCC4)ncnc32)cc1.Cc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(N4CCCC4)ncnc32)cc1
InChIInChI=1S/2C23H21ClN4/c2*1-16-4-10-19(11-5-16)28-14-20(17-6-8-18(24)9-7-17)21-22(25-15-26-23(21)28)27-12-2-3-13-27/h2*4-11,14-15H,2-3,12-13H2,1H3
InChIKeyGAGYUBMHGXOQQK-UHFFFAOYSA-N
XLogP11.30
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.80
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-(3-Chlorophenyl)-5-phenyl-4-piperidylpyrrolo[2,3-d]pyrimidine
CID 4376944
N-[2-(4-chlorophenyl)ethyl]-5,7-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 4577200
7-(3-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 4176594
4-[4-(2-chlorophenyl)piperazin-1-yl]-5,7-diphenyl-7H-pyrrolo[2,3-d]pyrimidine
CID 3452039
4-chloro-5-phenyl-7-(p-tolyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 2049551
7H-Pyrrolo[2,3-d]pyrimidinium, 4-amino-5-(4-chlorophenyl)-1-ethyl-7-(4-methylphenyl)-, iodide
CID 380844
4-Benzyl-1-[7-(4-chlorophenyl)-5-phenyl-7H-pyrrolo[2,3-D]pyrimidin-4-YL]piperidine
CID 5130260
7-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine
CID 1522557
7-(3-chloro-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine
CID 3553115
1-[7-(3-Chloro-4-methylphenyl)-5-phenyl-7H-pyrrolo[2,3-D]pyrimidin-4-YL]-3,5-dimethylpiperidine
CID 4362713
7-(4-chlorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine
CID 3333982
7-(4-chlorophenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine
CID 3399729

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-7-(4-methylphenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-(4-chlorophenyl)-7-(4-methylphenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine (CID 139085834) is 5-(4-chlorophenyl)-7-(4-methylphenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-(4-chlorophenyl)-7-(4-methylphenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-(4-chlorophenyl)-7-(4-methylphenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine is Cc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(N4CCCC4)ncnc32)cc1.Cc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(N4CCCC4)ncnc32)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-7-(4-methylphenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine?
The InChIKey is GAGYUBMHGXOQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H21ClN4/c2*1-16-4-10-19(11-5-16)28-14-20(17-6-8-18(24)9-7-17)21-22(25-15-26-23(21)28)27-12-2-3-13-27/h2*4-11,14-15H,2-3,12-13H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-7-(4-methylphenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine?
5-(4-chlorophenyl)-7-(4-methylphenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine has a molecular weight of 777.80 g/mol, XLogP of 11.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-7-(4-methylphenyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 139085834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).