6-(azepan-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine

C23H33FN6O — CID 10296205

IUPAC6-(azepan-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NC3CCCCCC3)nc(N3CCCCCC3)n2)cc1F
InChIInChI=1S/C23H33FN6O/c1-31-20-13-12-18(16-19(20)24)26-22-27-21(25-17-10-6-2-3-7-11-17)28-23(29-22)30-14-8-4-5-9-15-30/h12-13,16-17H,2-11,14-15H2,1H3,(H2,25,26,27,28,29)
InChIKeyJURCOUVNVWHZIA-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.28
Rot. Bonds6

About 6-(azepan-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine

6-(azepan-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 10296205) has the molecular formula C23H33FN6O and a molecular weight of 428.56 g/mol. Its IUPAC name is 6-(azepan-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(azepan-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID10296205
Molecular FormulaC23H33FN6O
Molecular Weight428.56 g/mol
Exact Mass428.27
IUPAC Name6-(azepan-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NC3CCCCCC3)nc(N3CCCCCC3)n2)cc1F
InChIInChI=1S/C23H33FN6O/c1-31-20-13-12-18(16-19(20)24)26-22-27-21(25-17-10-6-2-3-7-11-17)28-23(29-22)30-14-8-4-5-9-15-30/h12-13,16-17H,2-11,14-15H2,1H3,(H2,25,26,27,28,29)
InChIKeyJURCOUVNVWHZIA-UHFFFAOYSA-N
XLogP5.28
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine;2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine;methane;pyrrolidine
CID 162241699
2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(1,3,5,6-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-1,3,5-triazine-2,4-diamine
CID 69483987
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
4-[[4-(cycloheptylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide
CID 11431395
4-N-cycloheptyl-6-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine;methane
CID 159088516
4-N-(3-fluoro-4-methoxyphenyl)-2-N-(oxan-3-yl)-1,3,5-triazine-2,4,6-triamine
CID 140507690
N-(3-fluoro-4-methoxyphenyl)cycloheptanamine
CID 43380636
butanedioic acid;2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 69207171
2-N-cycloheptyl-6-N-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine iodide
CID 69485022
6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;ethane
CID 142875975
4-N-cycloheptyl-6-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
CID 10075095
6-chloro-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine;cycloheptanamine;2-N-cycloheptyl-6-N-ethyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazin-2-amine;ethanamine;3-fluoro-4-methoxyaniline;methane;2,4,6-trichloro-1,3,5-triazine
CID 160672748

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(azepan-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 10296205) is 6-(azepan-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-(azepan-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(azepan-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine is COc1ccc(Nc2nc(NC3CCCCCC3)nc(N3CCCCCC3)n2)cc1F.
What is the InChIKey of 6-(azepan-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is JURCOUVNVWHZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN6O/c1-31-20-13-12-18(16-19(20)24)26-22-27-21(25-17-10-6-2-3-7-11-17)28-23(29-22)30-14-8-4-5-9-15-30/h12-13,16-17H,2-11,14-15H2,1H3,(H2,25,26,27,28,29).
What are the key properties of 6-(azepan-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
6-(azepan-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 428.56 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 10296205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).