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

C27H42FN7O — CID 91294118

IUPAC4-N-cycloheptyl-2-N-[3-(3-fluoro-4-methoxyphenyl)propyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCC(C1CCCN1)N(CCCc1ccc(OC)c(F)c1)c1nc(N)nc(NC2CCCCCC2)n1
InChIInChI=1S/C27H42FN7O/c1-3-23(22-13-8-16-30-22)35(17-9-10-19-14-15-24(36-2)21(28)18-19)27-33-25(29)32-26(34-27)31-20-11-6-4-5-7-12-20/h14-15,18,20,22-23,30H,3-13,16-17H2,1-2H3,(H3,29,31,32,33,34)
InChIKeyHPXLIYXXPIUBQF-UHFFFAOYSA-N
MW499.68 g/mol
LogP4.71
Rot. Bonds11

About 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

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 (PubChem CID 91294118) has the molecular formula C27H42FN7O and a molecular weight of 499.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-N-cycloheptyl-2-N-[3-(3-fluoro-4-methoxyphenyl)propyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID91294118
Molecular FormulaC27H42FN7O
Molecular Weight499.68 g/mol
Exact Mass499.34
IUPAC Name4-N-cycloheptyl-2-N-[3-(3-fluoro-4-methoxyphenyl)propyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCC(C1CCCN1)N(CCCc1ccc(OC)c(F)c1)c1nc(N)nc(NC2CCCCCC2)n1
InChIInChI=1S/C27H42FN7O/c1-3-23(22-13-8-16-30-22)35(17-9-10-19-14-15-24(36-2)21(28)18-19)27-33-25(29)32-26(34-27)31-20-11-6-4-5-7-12-20/h14-15,18,20,22-23,30H,3-13,16-17H2,1-2H3,(H3,29,31,32,33,34)
InChIKeyHPXLIYXXPIUBQF-UHFFFAOYSA-N
XLogP4.71
TPSA101.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-(3-chloro-4-methoxyphenyl)-2-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
CID 90952044
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
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-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methyl-(1-methylpiperidin-4-yl)azanium
CID 91436282
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-cyclohexyl-2-N-(4-methoxyphenyl)-2-N-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 91041701
N-[2-(3-fluoro-4-methoxyphenyl)ethyl]piperidin-3-amine
CID 115118227

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C1CCCN1)N(CCCc1ccc(OC)c(F)c1)c1nc(N)nc(NC2CCCCCC2)n1.
What is the InChIKey of 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?
The InChIKey is HPXLIYXXPIUBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42FN7O/c1-3-23(22-13-8-16-30-22)35(17-9-10-19-14-15-24(36-2)21(28)18-19)27-33-25(29)32-26(34-27)31-20-11-6-4-5-7-12-20/h14-15,18,20,22-23,30H,3-13,16-17H2,1-2H3,(H3,29,31,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 499.68 g/mol, XLogP of 4.71, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91294118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).