6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-fluoro-4-(methoxymethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine

C25H38FN7O2 — CID 11190986

IUPAC6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-fluoro-4-(methoxymethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(NCC2CCCCC2)nc(Nc2ccc(OCOC)c(F)c2)n1
InChIInChI=1S/C25H38FN7O2/c1-3-33-13-7-10-20(33)16-28-24-30-23(27-15-18-8-5-4-6-9-18)31-25(32-24)29-19-11-12-22(21(26)14-19)35-17-34-2/h11-12,14,18,20H,3-10,13,15-17H2,1-2H3,(H3,27,28,29,30,31,32)
InChIKeyZODOYZCGYQZBFL-UHFFFAOYSA-N
MW487.62 g/mol
LogP4.63
Rot. Bonds12

About 6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-fluoro-4-(methoxymethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine

6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-fluoro-4-(methoxymethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 11190986) has the molecular formula C25H38FN7O2 and a molecular weight of 487.62 g/mol. Its IUPAC name is 6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-fluoro-4-(methoxymethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-fluoro-4-(methoxymethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID11190986
Molecular FormulaC25H38FN7O2
Molecular Weight487.62 g/mol
Exact Mass487.31
IUPAC Name6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-fluoro-4-(methoxymethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(NCC2CCCCC2)nc(Nc2ccc(OCOC)c(F)c2)n1
InChIInChI=1S/C25H38FN7O2/c1-3-33-13-7-10-20(33)16-28-24-30-23(27-15-18-8-5-4-6-9-18)31-25(32-24)29-19-11-12-22(21(26)14-19)35-17-34-2/h11-12,14,18,20H,3-10,13,15-17H2,1-2H3,(H3,27,28,29,30,31,32)
InChIKeyZODOYZCGYQZBFL-UHFFFAOYSA-N
XLogP4.63
TPSA96.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-fluoro-4-(methoxymethoxy)phenyl]-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-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-fluoro-4-(methoxymethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-fluoro-4-(methoxymethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine (CID 11190986) is 6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-fluoro-4-(methoxymethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-fluoro-4-(methoxymethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-fluoro-4-(methoxymethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine is CCN1CCCC1CNc1nc(NCC2CCCCC2)nc(Nc2ccc(OCOC)c(F)c2)n1.
What is the InChIKey of 6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-fluoro-4-(methoxymethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is ZODOYZCGYQZBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38FN7O2/c1-3-33-13-7-10-20(33)16-28-24-30-23(27-15-18-8-5-4-6-9-18)31-25(32-24)29-19-11-12-22(21(26)14-19)35-17-34-2/h11-12,14,18,20H,3-10,13,15-17H2,1-2H3,(H3,27,28,29,30,31,32).
What are the key properties of 6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-fluoro-4-(methoxymethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine?
6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-fluoro-4-(methoxymethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 487.62 g/mol, XLogP of 4.63, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-fluoro-4-(methoxymethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 11190986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).