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

C25H38FN7O — CID 10027753

IUPAC6-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-2-N,4-N-dimethyl-2-N-(1-methylpiperidin-3-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(N(C)c2nc(NC3CCCCCC3)nc(N(C)C3CCCN(C)C3)n2)cc1F
InChIInChI=1S/C25H38FN7O/c1-31-15-9-12-20(17-31)33(3)25-29-23(27-18-10-7-5-6-8-11-18)28-24(30-25)32(2)19-13-14-22(34-4)21(26)16-19/h13-14,16,18,20H,5-12,15,17H2,1-4H3,(H,27,28,29,30)
InChIKeyBBXAVAGGEVTBGQ-UHFFFAOYSA-N
MW471.63 g/mol
LogP4.45
Rot. Bonds7

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

6-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-2-N,4-N-dimethyl-2-N-(1-methylpiperidin-3-yl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 10027753) has the molecular formula C25H38FN7O and a molecular weight of 471.63 g/mol. Its IUPAC name is 6-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-2-N,4-N-dimethyl-2-N-(1-methylpiperidin-3-yl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-2-N,4-N-dimethyl-2-N-(1-methylpiperidin-3-yl)-1,3,5-triazine-2,4,6-triamine
PubChem CID10027753
Molecular FormulaC25H38FN7O
Molecular Weight471.63 g/mol
Exact Mass471.31
IUPAC Name6-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-2-N,4-N-dimethyl-2-N-(1-methylpiperidin-3-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(N(C)c2nc(NC3CCCCCC3)nc(N(C)C3CCCN(C)C3)n2)cc1F
InChIInChI=1S/C25H38FN7O/c1-31-15-9-12-20(17-31)33(3)25-29-23(27-18-10-7-5-6-8-11-18)28-24(30-25)32(2)19-13-14-22(34-4)21(26)16-19/h13-14,16,18,20H,5-12,15,17H2,1-4H3,(H,27,28,29,30)
InChIKeyBBXAVAGGEVTBGQ-UHFFFAOYSA-N
XLogP4.45
TPSA69.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 6-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-2-N,4-N-dimethyl-2-N-(1-methylpiperidin-3-yl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-2-N,4-N-dimethyl-2-N-(1-methylpiperidin-3-yl)-1,3,5-triazine-2,4,6-triamine (CID 10027753) is 6-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-2-N,4-N-dimethyl-2-N-(1-methylpiperidin-3-yl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-2-N,4-N-dimethyl-2-N-(1-methylpiperidin-3-yl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-2-N,4-N-dimethyl-2-N-(1-methylpiperidin-3-yl)-1,3,5-triazine-2,4,6-triamine is COc1ccc(N(C)c2nc(NC3CCCCCC3)nc(N(C)C3CCCN(C)C3)n2)cc1F.
What is the InChIKey of 6-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-2-N,4-N-dimethyl-2-N-(1-methylpiperidin-3-yl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is BBXAVAGGEVTBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38FN7O/c1-31-15-9-12-20(17-31)33(3)25-29-23(27-18-10-7-5-6-8-11-18)28-24(30-25)32(2)19-13-14-22(34-4)21(26)16-19/h13-14,16,18,20H,5-12,15,17H2,1-4H3,(H,27,28,29,30).
What are the key properties of 6-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-2-N,4-N-dimethyl-2-N-(1-methylpiperidin-3-yl)-1,3,5-triazine-2,4,6-triamine?
6-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-2-N,4-N-dimethyl-2-N-(1-methylpiperidin-3-yl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 471.63 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-2-N,4-N-dimethyl-2-N-(1-methylpiperidin-3-yl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 10027753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).