4-N-cycloheptyl-6-N-(3-fluoro-4-propoxyphenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine

C26H40FN7O — CID 10435485

IUPAC4-N-cycloheptyl-6-N-(3-fluoro-4-propoxyphenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCOc1ccc(Nc2nc(NC3CCCCCC3)nc(N(C)C3CCN(C)CC3)n2)cc1F
InChIInChI=1S/C26H40FN7O/c1-4-17-35-23-12-11-20(18-22(23)27)29-25-30-24(28-19-9-7-5-6-8-10-19)31-26(32-25)34(3)21-13-15-33(2)16-14-21/h11-12,18-19,21H,4-10,13-17H2,1-3H3,(H2,28,29,30,31,32)
InChIKeyAEUUYZBCJJHUPX-UHFFFAOYSA-N
MW485.65 g/mol
LogP5.21
Rot. Bonds9

About 4-N-cycloheptyl-6-N-(3-fluoro-4-propoxyphenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine

4-N-cycloheptyl-6-N-(3-fluoro-4-propoxyphenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 10435485) has the molecular formula C26H40FN7O and a molecular weight of 485.65 g/mol. Its IUPAC name is 4-N-cycloheptyl-6-N-(3-fluoro-4-propoxyphenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-cycloheptyl-6-N-(3-fluoro-4-propoxyphenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
PubChem CID10435485
Molecular FormulaC26H40FN7O
Molecular Weight485.65 g/mol
Exact Mass485.33
IUPAC Name4-N-cycloheptyl-6-N-(3-fluoro-4-propoxyphenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCOc1ccc(Nc2nc(NC3CCCCCC3)nc(N(C)C3CCN(C)CC3)n2)cc1F
InChIInChI=1S/C26H40FN7O/c1-4-17-35-23-12-11-20(18-22(23)27)29-25-30-24(28-19-9-7-5-6-8-10-19)31-26(32-25)34(3)21-13-15-33(2)16-14-21/h11-12,18-19,21H,4-10,13-17H2,1-3H3,(H2,28,29,30,31,32)
InChIKeyAEUUYZBCJJHUPX-UHFFFAOYSA-N
XLogP5.21
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N-cycloheptyl-6-N-(3-fluoro-4-propoxyphenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-cycloheptyl-6-N-(3-fluoro-4-propoxyphenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-cycloheptyl-6-N-(3-fluoro-4-propoxyphenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine (CID 10435485) is 4-N-cycloheptyl-6-N-(3-fluoro-4-propoxyphenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-cycloheptyl-6-N-(3-fluoro-4-propoxyphenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-cycloheptyl-6-N-(3-fluoro-4-propoxyphenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine is CCCOc1ccc(Nc2nc(NC3CCCCCC3)nc(N(C)C3CCN(C)CC3)n2)cc1F.
What is the InChIKey of 4-N-cycloheptyl-6-N-(3-fluoro-4-propoxyphenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is AEUUYZBCJJHUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40FN7O/c1-4-17-35-23-12-11-20(18-22(23)27)29-25-30-24(28-19-9-7-5-6-8-10-19)31-26(32-25)34(3)21-13-15-33(2)16-14-21/h11-12,18-19,21H,4-10,13-17H2,1-3H3,(H2,28,29,30,31,32).
What are the key properties of 4-N-cycloheptyl-6-N-(3-fluoro-4-propoxyphenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?
4-N-cycloheptyl-6-N-(3-fluoro-4-propoxyphenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 485.65 g/mol, XLogP of 5.21, 9 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-propoxyphenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 10435485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).