6-N-(cyclohexylmethyl)-4-N-[2-[ethyl(methyl)amino]butyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine

C24H38FN7O — CID 142223468

IUPAC6-N-(cyclohexylmethyl)-4-N-[2-[ethyl(methyl)amino]butyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCC(CNc1nc(NCC2CCCCC2)nc(Nc2ccc(OC)c(F)c2)n1)N(C)CC
InChIInChI=1S/C24H38FN7O/c1-5-19(32(3)6-2)16-27-23-29-22(26-15-17-10-8-7-9-11-17)30-24(31-23)28-18-12-13-21(33-4)20(25)14-18/h12-14,17,19H,5-11,15-16H2,1-4H3,(H3,26,27,28,29,30,31)
InChIKeyWUGIMJPZVSLZPX-UHFFFAOYSA-N
MW459.61 g/mol
LogP4.90
Rot. Bonds12

About 6-N-(cyclohexylmethyl)-4-N-[2-[ethyl(methyl)amino]butyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine

6-N-(cyclohexylmethyl)-4-N-[2-[ethyl(methyl)amino]butyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 142223468) has the molecular formula C24H38FN7O and a molecular weight of 459.61 g/mol. Its IUPAC name is 6-N-(cyclohexylmethyl)-4-N-[2-[ethyl(methyl)amino]butyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-(cyclohexylmethyl)-4-N-[2-[ethyl(methyl)amino]butyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID142223468
Molecular FormulaC24H38FN7O
Molecular Weight459.61 g/mol
Exact Mass459.31
IUPAC Name6-N-(cyclohexylmethyl)-4-N-[2-[ethyl(methyl)amino]butyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCC(CNc1nc(NCC2CCCCC2)nc(Nc2ccc(OC)c(F)c2)n1)N(C)CC
InChIInChI=1S/C24H38FN7O/c1-5-19(32(3)6-2)16-27-23-29-22(26-15-17-10-8-7-9-11-17)30-24(31-23)28-18-12-13-21(33-4)20(25)14-18/h12-14,17,19H,5-11,15-16H2,1-4H3,(H3,26,27,28,29,30,31)
InChIKeyWUGIMJPZVSLZPX-UHFFFAOYSA-N
XLogP4.90
TPSA87.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-N-(cyclohexylmethyl)-4-N-[2-[ethyl(methyl)amino]butyl]-2-N-(3-fluoro-4-methoxyphenyl)-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-[2-[ethyl(methyl)amino]butyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-(cyclohexylmethyl)-4-N-[2-[ethyl(methyl)amino]butyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (CID 142223468) is 6-N-(cyclohexylmethyl)-4-N-[2-[ethyl(methyl)amino]butyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-(cyclohexylmethyl)-4-N-[2-[ethyl(methyl)amino]butyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-(cyclohexylmethyl)-4-N-[2-[ethyl(methyl)amino]butyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine is CCC(CNc1nc(NCC2CCCCC2)nc(Nc2ccc(OC)c(F)c2)n1)N(C)CC.
What is the InChIKey of 6-N-(cyclohexylmethyl)-4-N-[2-[ethyl(methyl)amino]butyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is WUGIMJPZVSLZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38FN7O/c1-5-19(32(3)6-2)16-27-23-29-22(26-15-17-10-8-7-9-11-17)30-24(31-23)28-18-12-13-21(33-4)20(25)14-18/h12-14,17,19H,5-11,15-16H2,1-4H3,(H3,26,27,28,29,30,31).
What are the key properties of 6-N-(cyclohexylmethyl)-4-N-[2-[ethyl(methyl)amino]butyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
6-N-(cyclohexylmethyl)-4-N-[2-[ethyl(methyl)amino]butyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 459.61 g/mol, XLogP of 4.90, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(cyclohexylmethyl)-4-N-[2-[ethyl(methyl)amino]butyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 142223468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).