8-bromo-4-[(3S)-3-methylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole

C16H17BrN4 — CID 921248

IUPAC8-bromo-4-[(3S)-3-methylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole
SMILESC[C@H]1CCCN(c2ncnc3c2[nH]c2ccc(Br)cc23)C1
InChIInChI=1S/C16H17BrN4/c1-10-3-2-6-21(8-10)16-15-14(18-9-19-16)12-7-11(17)4-5-13(12)20-15/h4-5,7,9-10,20H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyAICUOFFLXFLZMX-JTQLQIEISA-N
MW345.24 g/mol
LogP4.11
Rot. Bonds1

About 8-bromo-4-[(3S)-3-methylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole

8-bromo-4-[(3S)-3-methylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole (PubChem CID 921248) has the molecular formula C16H17BrN4 and a molecular weight of 345.24 g/mol. Its IUPAC name is 8-bromo-4-[(3S)-3-methylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name8-bromo-4-[(3S)-3-methylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole
PubChem CID921248
Molecular FormulaC16H17BrN4
Molecular Weight345.24 g/mol
Exact Mass344.06
IUPAC Name8-bromo-4-[(3S)-3-methylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole
SMILESC[C@H]1CCCN(c2ncnc3c2[nH]c2ccc(Br)cc23)C1
InChIInChI=1S/C16H17BrN4/c1-10-3-2-6-21(8-10)16-15-14(18-9-19-16)12-7-11(17)4-5-13(12)20-15/h4-5,7,9-10,20H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyAICUOFFLXFLZMX-JTQLQIEISA-N
XLogP4.11
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-bromo-4-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
CID 3846847
8-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole
CID 940179
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole
CID 930329
4-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine
CID 3782879
4-(3,5-dimethylpiperidin-1-yl)-7-methyl-5H-pyrimido[5,4-b]indole
CID 4534736
5-bromo-2-(3-methylpiperidin-1-yl)pyridin-3-amine
CID 61228660
7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole
CID 942038
(2R,6R)-4-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine
CID 940941
5,8-dimethyl-4-[(3S)-3-methylpiperidin-1-yl]pyrimido[5,4-b]indole
CID 40540340
5,8-dimethyl-4-(3-methylpiperidin-1-yl)pyrimido[5,4-b]indole
CID 3405049
8-fluoro-4-(4-methylpiperazin-4-ium-1-yl)-5H-pyrimido[5,4-b]indole
CID 6956988
9-cyclopropyl-6-(3-methylpiperidin-1-yl)purine
CID 163354022

Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-[(3S)-3-methylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole?
The IUPAC name of 8-bromo-4-[(3S)-3-methylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole (CID 921248) is 8-bromo-4-[(3S)-3-methylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 8-bromo-4-[(3S)-3-methylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 8-bromo-4-[(3S)-3-methylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole is C[C@H]1CCCN(c2ncnc3c2[nH]c2ccc(Br)cc23)C1.
What is the InChIKey of 8-bromo-4-[(3S)-3-methylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole?
The InChIKey is AICUOFFLXFLZMX-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17BrN4/c1-10-3-2-6-21(8-10)16-15-14(18-9-19-16)12-7-11(17)4-5-13(12)20-15/h4-5,7,9-10,20H,2-3,6,8H2,1H3/t10-/m0/s1.
What are the key properties of 8-bromo-4-[(3S)-3-methylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole?
8-bromo-4-[(3S)-3-methylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole has a molecular weight of 345.24 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-[(3S)-3-methylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 921248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).