7-(4-bromophenyl)-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine

C30H28BrN5 — CID 4258683

IUPAC7-(4-bromophenyl)-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(C)c(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C30H28BrN5/c1-21-8-9-22(2)27(18-21)34-14-16-35(17-15-34)29-28-26(23-6-4-3-5-7-23)19-36(30(28)33-20-32-29)25-12-10-24(31)11-13-25/h3-13,18-20H,14-17H2,1-2H3
InChIKeyCHTALCFJYRHABV-UHFFFAOYSA-N
MW538.49 g/mol
LogP6.79
Rot. Bonds4

About 7-(4-bromophenyl)-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine

7-(4-bromophenyl)-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine (PubChem CID 4258683) has the molecular formula C30H28BrN5 and a molecular weight of 538.49 g/mol. Its IUPAC name is 7-(4-bromophenyl)-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-(4-bromophenyl)-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
PubChem CID4258683
Molecular FormulaC30H28BrN5
Molecular Weight538.49 g/mol
Exact Mass537.15
IUPAC Name7-(4-bromophenyl)-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(C)c(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C30H28BrN5/c1-21-8-9-22(2)27(18-21)34-14-16-35(17-15-34)29-28-26(23-6-4-3-5-7-23)19-36(30(28)33-20-32-29)25-12-10-24(31)11-13-25/h3-13,18-20H,14-17H2,1-2H3
InChIKeyCHTALCFJYRHABV-UHFFFAOYSA-N
XLogP6.79
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.49
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(3-chloro-4-methylphenyl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4086108
7-(4-bromophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4081137
7-(4-bromophenyl)-4-[4-(4-nitrophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 3414684
7-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4290002
(4-methylphenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646700
7-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4232749
4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine
CID 27290260
4-[4-(3-methoxyphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4617707
2-[4-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 3467524
7-(3-chlorophenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 171692056
[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 16646794
(2,4-dichlorophenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646711

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-(4-bromophenyl)-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine (CID 4258683) is 7-(4-bromophenyl)-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-(4-bromophenyl)-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-(4-bromophenyl)-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine is Cc1ccc(C)c(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(Br)cc3)CC2)c1.
What is the InChIKey of 7-(4-bromophenyl)-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine?
The InChIKey is CHTALCFJYRHABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrN5/c1-21-8-9-22(2)27(18-21)34-14-16-35(17-15-34)29-28-26(23-6-4-3-5-7-23)19-36(30(28)33-20-32-29)25-12-10-24(31)11-13-25/h3-13,18-20H,14-17H2,1-2H3.
What are the key properties of 7-(4-bromophenyl)-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine?
7-(4-bromophenyl)-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine has a molecular weight of 538.49 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 4258683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).