8-bromo-4-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole

C15H16BrN5 — CID 3846847

IUPAC8-bromo-4-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
SMILESCN1CCN(c2ncnc3c2[nH]c2ccc(Br)cc23)CC1
InChIInChI=1S/C15H16BrN5/c1-20-4-6-21(7-5-20)15-14-13(17-9-18-15)11-8-10(16)2-3-12(11)19-14/h2-3,8-9,19H,4-7H2,1H3
InChIKeyGKJGIVJSYGSDDG-UHFFFAOYSA-N
MW346.23 g/mol
LogP2.63
Rot. Bonds1

About 8-bromo-4-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole

8-bromo-4-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole (PubChem CID 3846847) has the molecular formula C15H16BrN5 and a molecular weight of 346.23 g/mol. Its IUPAC name is 8-bromo-4-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name8-bromo-4-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
PubChem CID3846847
Molecular FormulaC15H16BrN5
Molecular Weight346.23 g/mol
Exact Mass345.06
IUPAC Name8-bromo-4-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
SMILESCN1CCN(c2ncnc3c2[nH]c2ccc(Br)cc23)CC1
InChIInChI=1S/C15H16BrN5/c1-20-4-6-21(7-5-20)15-14-13(17-9-18-15)11-8-10(16)2-3-12(11)19-14/h2-3,8-9,19H,4-7H2,1H3
InChIKeyGKJGIVJSYGSDDG-UHFFFAOYSA-N
XLogP2.63
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole?
The IUPAC name of 8-bromo-4-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole (CID 3846847) is 8-bromo-4-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 8-bromo-4-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 8-bromo-4-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole is CN1CCN(c2ncnc3c2[nH]c2ccc(Br)cc23)CC1.
What is the InChIKey of 8-bromo-4-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole?
The InChIKey is GKJGIVJSYGSDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5/c1-20-4-6-21(7-5-20)15-14-13(17-9-18-15)11-8-10(16)2-3-12(11)19-14/h2-3,8-9,19H,4-7H2,1H3.
What are the key properties of 8-bromo-4-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole?
8-bromo-4-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole has a molecular weight of 346.23 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 3846847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).