2-N-cycloheptyl-6-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine

C25H38FN7O — CID 69486066

IUPAC2-N-cycloheptyl-6-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCC(Nc1nc(Nc2ccc(OC)c(F)c2)nc(N(C)C2CCCCCC2)n1)C1CCCN1
InChIInChI=1S/C25H38FN7O/c1-4-20(21-12-9-15-27-21)29-24-30-23(28-17-13-14-22(34-3)19(26)16-17)31-25(32-24)33(2)18-10-7-5-6-8-11-18/h13-14,16,18,20-21,27H,4-12,15H2,1-3H3,(H2,28,29,30,31,32)
InChIKeyMDUKARDLGPOLPE-UHFFFAOYSA-N
MW471.63 g/mol
LogP4.86
Rot. Bonds9

About 2-N-cycloheptyl-6-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine

2-N-cycloheptyl-6-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 69486066) has the molecular formula C25H38FN7O and a molecular weight of 471.63 g/mol. Its IUPAC name is 2-N-cycloheptyl-6-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-cycloheptyl-6-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID69486066
Molecular FormulaC25H38FN7O
Molecular Weight471.63 g/mol
Exact Mass471.31
IUPAC Name2-N-cycloheptyl-6-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCC(Nc1nc(Nc2ccc(OC)c(F)c2)nc(N(C)C2CCCCCC2)n1)C1CCCN1
InChIInChI=1S/C25H38FN7O/c1-4-20(21-12-9-15-27-21)29-24-30-23(28-17-13-14-22(34-3)19(26)16-17)31-25(32-24)33(2)18-10-7-5-6-8-11-18/h13-14,16,18,20-21,27H,4-12,15H2,1-3H3,(H2,28,29,30,31,32)
InChIKeyMDUKARDLGPOLPE-UHFFFAOYSA-N
XLogP4.86
TPSA87.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-N-cycloheptyl-6-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-cycloheptyl-6-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-cycloheptyl-6-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine (CID 69486066) is 2-N-cycloheptyl-6-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-cycloheptyl-6-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-cycloheptyl-6-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine is CCC(Nc1nc(Nc2ccc(OC)c(F)c2)nc(N(C)C2CCCCCC2)n1)C1CCCN1.
What is the InChIKey of 2-N-cycloheptyl-6-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is MDUKARDLGPOLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38FN7O/c1-4-20(21-12-9-15-27-21)29-24-30-23(28-17-13-14-22(34-3)19(26)16-17)31-25(32-24)33(2)18-10-7-5-6-8-11-18/h13-14,16,18,20-21,27H,4-12,15H2,1-3H3,(H2,28,29,30,31,32).
What are the key properties of 2-N-cycloheptyl-6-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
2-N-cycloheptyl-6-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 471.63 g/mol, XLogP of 4.86, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cycloheptyl-6-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 69486066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).