4-N-cycloheptyl-2-N-[3-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine

About 4-N-cycloheptyl-2-N-[3-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine

4-N-cycloheptyl-2-N-[3-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 91328593) has the molecular formula C25H38FN7OS and a molecular weight of 503.69 g/mol. Its IUPAC name is 4-N-cycloheptyl-2-N-[3-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name	4-N-cycloheptyl-2-N-[3-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID	91328593
Molecular Formula	C25H38FN7OS
Molecular Weight	503.69 g/mol
Exact Mass	503.28
IUPAC Name	4-N-cycloheptyl-2-N-[3-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
SMILES	CCC(C1CCCN1)N(c1ccc(OCSC)c(F)c1)c1nc(N)nc(NC2CCCCCC2)n1
InChI	InChI=1S/C25H38FN7OS/c1-3-21(20-11-8-14-28-20)33(18-12-13-22(19(26)15-18)34-16-35-2)25-31-23(27)30-24(32-25)29-17-9-6-4-5-7-10-17/h12-13,15,17,20-21,28H,3-11,14,16H2,1-2H3,(H3,27,29,30,31,32)
InChIKey	LERNINSNJQVKQD-UHFFFAOYSA-N
XLogP	5.10
TPSA	101.22 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-N-cycloheptyl-2-N-[3-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 4-N-cycloheptyl-2-N-[3-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine (CID 91328593) is 4-N-cycloheptyl-2-N-[3-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 4-N-cycloheptyl-2-N-[3-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 4-N-cycloheptyl-2-N-[3-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine is CCC(C1CCCN1)N(c1ccc(OCSC)c(F)c1)c1nc(N)nc(NC2CCCCCC2)n1.

What is the InChIKey of 4-N-cycloheptyl-2-N-[3-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?

The InChIKey is LERNINSNJQVKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38FN7OS/c1-3-21(20-11-8-14-28-20)33(18-12-13-22(19(26)15-18)34-16-35-2)25-31-23(27)30-24(32-25)29-17-9-6-4-5-7-10-17/h12-13,15,17,20-21,28H,3-11,14,16H2,1-2H3,(H3,27,29,30,31,32).

What are the key properties of 4-N-cycloheptyl-2-N-[3-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?

4-N-cycloheptyl-2-N-[3-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 503.69 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-cycloheptyl-2-N-[3-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 91328593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).