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

C25H40FN7O — CID 159088516

IUPAC4-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
SMILESC.COc1ccc(Nc2nc(NC3CCCCCC3)nc(N(C)C3CCN(C)CC3)n2)cc1F
InChIInChI=1S/C24H36FN7O.CH4/c1-31-14-12-19(13-15-31)32(2)24-29-22(26-17-8-6-4-5-7-9-17)28-23(30-24)27-18-10-11-21(33-3)20(25)16-18;/h10-11,16-17,19H,4-9,12-15H2,1-3H3,(H2,26,27,28,29,30);1H4
InChIKeyKBTKGLUBMHCKAF-UHFFFAOYSA-N
MW473.64 g/mol
LogP5.06
Rot. Bonds7

About 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

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 (PubChem CID 159088516) has the molecular formula C25H40FN7O and a molecular weight of 473.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID159088516
Molecular FormulaC25H40FN7O
Molecular Weight473.64 g/mol
Exact Mass473.33
IUPAC Name4-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
SMILESC.COc1ccc(Nc2nc(NC3CCCCCC3)nc(N(C)C3CCN(C)CC3)n2)cc1F
InChIInChI=1S/C24H36FN7O.CH4/c1-31-14-12-19(13-15-31)32(2)24-29-22(26-17-8-6-4-5-7-9-17)28-23(30-24)27-18-10-11-21(33-3)20(25)16-18;/h10-11,16-17,19H,4-9,12-15H2,1-3H3,(H2,26,27,28,29,30);1H4
InChIKeyKBTKGLUBMHCKAF-UHFFFAOYSA-N
XLogP5.06
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.COc1ccc(Nc2nc(NC3CCCCCC3)nc(N(C)C3CCN(C)CC3)n2)cc1F.
What is the InChIKey of 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?
The InChIKey is KBTKGLUBMHCKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FN7O.CH4/c1-31-14-12-19(13-15-31)32(2)24-29-22(26-17-8-6-4-5-7-9-17)28-23(30-24)27-18-10-11-21(33-3)20(25)16-18;/h10-11,16-17,19H,4-9,12-15H2,1-3H3,(H2,26,27,28,29,30);1H4.
What are the key properties of 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?
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 has a molecular weight of 473.64 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159088516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).