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

C24H25BrN5+ — CID 4081137

IUPAC7-(4-bromophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESCC[NH+]1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)CC1
InChIInChI=1S/C24H24BrN5/c1-2-28-12-14-29(15-13-28)23-22-21(18-6-4-3-5-7-18)16-30(24(22)27-17-26-23)20-10-8-19(25)9-11-20/h3-11,16-17H,2,12-15H2,1H3/p+1
InChIKeySTXADDXLTTUWPD-UHFFFAOYSA-O
MW463.40 g/mol
LogP3.57
Rot. Bonds4

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

7-(4-bromophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine (PubChem CID 4081137) has the molecular formula C24H25BrN5+ and a molecular weight of 463.40 g/mol. Its IUPAC name is 7-(4-bromophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-(4-bromophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine
PubChem CID4081137
Molecular FormulaC24H25BrN5+
Molecular Weight463.40 g/mol
Exact Mass462.13
IUPAC Name7-(4-bromophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESCC[NH+]1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)CC1
InChIInChI=1S/C24H24BrN5/c1-2-28-12-14-29(15-13-28)23-22-21(18-6-4-3-5-7-18)16-30(24(22)27-17-26-23)20-10-8-19(25)9-11-20/h3-11,16-17H,2,12-15H2,1H3/p+1
InChIKeySTXADDXLTTUWPD-UHFFFAOYSA-O
XLogP3.57
TPSA38.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-(4-bromophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine (CID 4081137) is 7-(4-bromophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-(4-bromophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-(4-bromophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine is CC[NH+]1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)CC1.
What is the InChIKey of 7-(4-bromophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The InChIKey is STXADDXLTTUWPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24BrN5/c1-2-28-12-14-29(15-13-28)23-22-21(18-6-4-3-5-7-18)16-30(24(22)27-17-26-23)20-10-8-19(25)9-11-20/h3-11,16-17H,2,12-15H2,1H3/p+1.
What are the key properties of 7-(4-bromophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine?
7-(4-bromophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine has a molecular weight of 463.40 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 4081137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).