2-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-piperidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine

C25H38FN7O — CID 69483746

IUPAC2-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-piperidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCC(C1CCCCN1)N(CC1CCCCC1)c1nc(N)nc(Nc2ccc(OC)c(F)c2)n1
InChIInChI=1S/C25H38FN7O/c1-3-21(20-11-7-8-14-28-20)33(16-17-9-5-4-6-10-17)25-31-23(27)30-24(32-25)29-18-12-13-22(34-2)19(26)15-18/h12-13,15,17,20-21,28H,3-11,14,16H2,1-2H3,(H3,27,29,30,31,32)
InChIKeyAYSLAULZBBGLMB-UHFFFAOYSA-N
MW471.63 g/mol
LogP4.65
Rot. Bonds9

About 2-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-piperidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine

2-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-piperidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 69483746) has the molecular formula C25H38FN7O and a molecular weight of 471.63 g/mol. Its IUPAC name is 2-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-piperidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-piperidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID69483746
Molecular FormulaC25H38FN7O
Molecular Weight471.63 g/mol
Exact Mass471.31
IUPAC Name2-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-piperidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCC(C1CCCCN1)N(CC1CCCCC1)c1nc(N)nc(Nc2ccc(OC)c(F)c2)n1
InChIInChI=1S/C25H38FN7O/c1-3-21(20-11-7-8-14-28-20)33(16-17-9-5-4-6-10-17)25-31-23(27)30-24(32-25)29-18-12-13-22(34-2)19(26)15-18/h12-13,15,17,20-21,28H,3-11,14,16H2,1-2H3,(H3,27,29,30,31,32)
InChIKeyAYSLAULZBBGLMB-UHFFFAOYSA-N
XLogP4.65
TPSA101.22 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 ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-(3-chloro-4-methoxyphenyl)-2-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
CID 90952044
4-N-cycloheptyl-2-N-[3-(3-fluoro-4-methoxyphenyl)propyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
CID 91294118
4-N-cyclopropyl-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
CID 90901786
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
4-N-(3-chloro-4-ethoxyphenyl)-2-N-(2-methylpentyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
CID 90802670
4-N-(2-bicyclo[2.2.1]heptanyl)-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
CID 91404264
4-N-cycloheptyl-2-N-[4-methoxy-3-(trifluoromethyl)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
CID 90859288
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
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
2-N-(3-fluoro-4-methoxyphenyl)-2-N-(oxolan-3-yl)-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
CID 91470519
6-N-(cyclohexylmethyl)-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4,6-triamine
CID 58786994
6-N-(cyclohexylmethyl)-4-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
CID 69286438

Frequently Asked Questions

What is the IUPAC name of 2-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-piperidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-piperidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine (CID 69483746) is 2-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-piperidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-piperidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-piperidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine is CCC(C1CCCCN1)N(CC1CCCCC1)c1nc(N)nc(Nc2ccc(OC)c(F)c2)n1.
What is the InChIKey of 2-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-piperidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is AYSLAULZBBGLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38FN7O/c1-3-21(20-11-7-8-14-28-20)33(16-17-9-5-4-6-10-17)25-31-23(27)30-24(32-25)29-18-12-13-22(34-2)19(26)15-18/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 2-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-piperidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
2-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-piperidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 471.63 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-piperidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 69483746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).