6-bromo-4-N-[6-(3-methyloxetan-3-yl)-3-pyridinyl]quinoline-3,4-diamine

C18H17BrN4O — CID 90422722

IUPAC6-bromo-4-N-[6-(3-methyloxetan-3-yl)-3-pyridinyl]quinoline-3,4-diamine
SMILESCC1(c2ccc(Nc3c(N)cnc4ccc(Br)cc34)cn2)COC1
InChIInChI=1S/C18H17BrN4O/c1-18(9-24-10-18)16-5-3-12(7-22-16)23-17-13-6-11(19)2-4-15(13)21-8-14(17)20/h2-8H,9-10,20H2,1H3,(H,21,23)
InChIKeyWFNVLKXQJZBRPH-UHFFFAOYSA-N
MW385.27 g/mol
LogP4.01
Rot. Bonds3

About 6-bromo-4-N-[6-(3-methyloxetan-3-yl)-3-pyridinyl]quinoline-3,4-diamine

6-bromo-4-N-[6-(3-methyloxetan-3-yl)-3-pyridinyl]quinoline-3,4-diamine (PubChem CID 90422722) has the molecular formula C18H17BrN4O and a molecular weight of 385.27 g/mol. Its IUPAC name is 6-bromo-4-N-[6-(3-methyloxetan-3-yl)-3-pyridinyl]quinoline-3,4-diamine.

Molecular Properties

Compound Name6-bromo-4-N-[6-(3-methyloxetan-3-yl)-3-pyridinyl]quinoline-3,4-diamine
PubChem CID90422722
Molecular FormulaC18H17BrN4O
Molecular Weight385.27 g/mol
Exact Mass384.06
IUPAC Name6-bromo-4-N-[6-(3-methyloxetan-3-yl)-3-pyridinyl]quinoline-3,4-diamine
SMILESCC1(c2ccc(Nc3c(N)cnc4ccc(Br)cc34)cn2)COC1
InChIInChI=1S/C18H17BrN4O/c1-18(9-24-10-18)16-5-3-12(7-22-16)23-17-13-6-11(19)2-4-15(13)21-8-14(17)20/h2-8H,9-10,20H2,1H3,(H,21,23)
InChIKeyWFNVLKXQJZBRPH-UHFFFAOYSA-N
XLogP4.01
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-N-[6-(3-methyloxetan-3-yl)-3-pyridinyl]quinoline-3,4-diamine?
The IUPAC name of 6-bromo-4-N-[6-(3-methyloxetan-3-yl)-3-pyridinyl]quinoline-3,4-diamine (CID 90422722) is 6-bromo-4-N-[6-(3-methyloxetan-3-yl)-3-pyridinyl]quinoline-3,4-diamine.
What is the SMILES notation for 6-bromo-4-N-[6-(3-methyloxetan-3-yl)-3-pyridinyl]quinoline-3,4-diamine?
The canonical SMILES for 6-bromo-4-N-[6-(3-methyloxetan-3-yl)-3-pyridinyl]quinoline-3,4-diamine is CC1(c2ccc(Nc3c(N)cnc4ccc(Br)cc34)cn2)COC1.
What is the InChIKey of 6-bromo-4-N-[6-(3-methyloxetan-3-yl)-3-pyridinyl]quinoline-3,4-diamine?
The InChIKey is WFNVLKXQJZBRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O/c1-18(9-24-10-18)16-5-3-12(7-22-16)23-17-13-6-11(19)2-4-15(13)21-8-14(17)20/h2-8H,9-10,20H2,1H3,(H,21,23).
What are the key properties of 6-bromo-4-N-[6-(3-methyloxetan-3-yl)-3-pyridinyl]quinoline-3,4-diamine?
6-bromo-4-N-[6-(3-methyloxetan-3-yl)-3-pyridinyl]quinoline-3,4-diamine has a molecular weight of 385.27 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-N-[6-(3-methyloxetan-3-yl)-3-pyridinyl]quinoline-3,4-diamine is sourced from PubChem (CID 90422722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).