6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine

C26H35FN6O — CID 142668738

IUPAC6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NC3CCCCCC3)nc(N3CCCC4CCCC=C43)n2)cc1F
InChIInChI=1S/C26H35FN6O/c1-34-23-15-14-20(17-21(23)27)29-25-30-24(28-19-11-4-2-3-5-12-19)31-26(32-25)33-16-8-10-18-9-6-7-13-22(18)33/h13-15,17-19H,2-12,16H2,1H3,(H2,28,29,30,31,32)
InChIKeyKKTQQNMXDWCXOI-UHFFFAOYSA-N
MW466.61 g/mol
LogP6.18
Rot. Bonds6

About 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine

6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 142668738) has the molecular formula C26H35FN6O and a molecular weight of 466.61 g/mol. Its IUPAC name is 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID142668738
Molecular FormulaC26H35FN6O
Molecular Weight466.61 g/mol
Exact Mass466.29
IUPAC Name6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NC3CCCCCC3)nc(N3CCCC4CCCC=C43)n2)cc1F
InChIInChI=1S/C26H35FN6O/c1-34-23-15-14-20(17-21(23)27)29-25-30-24(28-19-11-4-2-3-5-12-19)31-26(32-25)33-16-8-10-18-9-6-7-13-22(18)33/h13-15,17-19H,2-12,16H2,1H3,(H2,28,29,30,31,32)
InChIKeyKKTQQNMXDWCXOI-UHFFFAOYSA-N
XLogP6.18
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 142668738) is 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine is COc1ccc(Nc2nc(NC3CCCCCC3)nc(N3CCCC4CCCC=C43)n2)cc1F.
What is the InChIKey of 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is KKTQQNMXDWCXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN6O/c1-34-23-15-14-20(17-21(23)27)29-25-30-24(28-19-11-4-2-3-5-12-19)31-26(32-25)33-16-8-10-18-9-6-7-13-22(18)33/h13-15,17-19H,2-12,16H2,1H3,(H2,28,29,30,31,32).
What are the key properties of 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 466.61 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 142668738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).