2-[4-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanol

C25H27N5O — CID 3467524

IUPAC2-[4-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESCc1cccc(-n2cc(-c3ccccc3)c3c(N4CCN(CCO)CC4)ncnc32)c1
InChIInChI=1S/C25H27N5O/c1-19-6-5-9-21(16-19)30-17-22(20-7-3-2-4-8-20)23-24(26-18-27-25(23)30)29-12-10-28(11-13-29)14-15-31/h2-9,16-18,31H,10-15H2,1H3
InChIKeyNJMGWXBAUJNPJL-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.51
Rot. Bonds5

About 2-[4-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanol

2-[4-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanol (PubChem CID 3467524) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 2-[4-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanol
PubChem CID3467524
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name2-[4-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESCc1cccc(-n2cc(-c3ccccc3)c3c(N4CCN(CCO)CC4)ncnc32)c1
InChIInChI=1S/C25H27N5O/c1-19-6-5-9-21(16-19)30-17-22(20-7-3-2-4-8-20)23-24(26-18-27-25(23)30)29-12-10-28(11-13-29)14-15-31/h2-9,16-18,31H,10-15H2,1H3
InChIKeyNJMGWXBAUJNPJL-UHFFFAOYSA-N
XLogP3.51
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(3-methoxyphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4617707
4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 3511177
4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine
CID 27537562
7-(3-chlorophenyl)-5-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine
CID 1069978
[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 16646794
7-(3-chlorophenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 171692056
7-(3-chloro-4-methylphenyl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4086108
4-(4-ethylpiperazin-1-yl)-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 3521644
7-(4-bromophenyl)-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4258683
(4-methylphenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646700
(3-chlorophenyl)-[4-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16647053
(3-methoxyphenyl)-[4-[7-(3-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16647127

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanol (CID 3467524) is 2-[4-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanol is Cc1cccc(-n2cc(-c3ccccc3)c3c(N4CCN(CCO)CC4)ncnc32)c1.
What is the InChIKey of 2-[4-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanol?
The InChIKey is NJMGWXBAUJNPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-19-6-5-9-21(16-19)30-17-22(20-7-3-2-4-8-20)23-24(26-18-27-25(23)30)29-12-10-28(11-13-29)14-15-31/h2-9,16-18,31H,10-15H2,1H3.
What are the key properties of 2-[4-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanol?
2-[4-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanol has a molecular weight of 413.53 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 3467524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).