2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[3-(fluoromethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4,6-triamine

C25H38FN7O — CID 71126090

IUPAC2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[3-(fluoromethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(Nc2ccc(OC)c(CF)c2)nc(NC2CCCCCC2)n1
InChIInChI=1S/C25H38FN7O/c1-3-33-14-8-11-21(33)17-27-23-30-24(28-19-9-6-4-5-7-10-19)32-25(31-23)29-20-12-13-22(34-2)18(15-20)16-26/h12-13,15,19,21H,3-11,14,16-17H2,1-2H3,(H3,27,28,29,30,31,32)
InChIKeyQBELZZHCQIANGG-UHFFFAOYSA-N
MW471.63 g/mol
LogP5.12
Rot. Bonds10

About 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[3-(fluoromethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4,6-triamine

2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[3-(fluoromethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 71126090) has the molecular formula C25H38FN7O and a molecular weight of 471.63 g/mol. Its IUPAC name is 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[3-(fluoromethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[3-(fluoromethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID71126090
Molecular FormulaC25H38FN7O
Molecular Weight471.63 g/mol
Exact Mass471.31
IUPAC Name2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[3-(fluoromethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(Nc2ccc(OC)c(CF)c2)nc(NC2CCCCCC2)n1
InChIInChI=1S/C25H38FN7O/c1-3-33-14-8-11-21(33)17-27-23-30-24(28-19-9-6-4-5-7-10-19)32-25(31-23)29-20-12-13-22(34-2)18(15-20)16-26/h12-13,15,19,21H,3-11,14,16-17H2,1-2H3,(H3,27,28,29,30,31,32)
InChIKeyQBELZZHCQIANGG-UHFFFAOYSA-N
XLogP5.12
TPSA87.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[3-(fluoromethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4,6-triamine with MolForge

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Related Compounds

butanedioic acid;2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 69207171
2-N-cycloheptyl-6-[(1-ethylpyrrolidin-2-yl)methoxy]-4-N-[3-(iodomethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4-diamine
CID 89388799
2-N-cycloheptyl-6-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 58799102
4-N-(4-amino-3-iodophenyl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 89297467
2-bromo-4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenol
CID 11466234
6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(oxepan-2-yl)-1,3,5-triazine-2,4,6-triamine
CID 21057818
2-N-cycloheptyl-4-N-[4-(diethylamino)-3-iodophenyl]-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 71126194
4-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[(3-iodo-4-methoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 11342231
6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine
CID 142961089
bis(4-N-[3-chloro-4-(diethylamino)phenyl]-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine);hydrochloride
CID 169427399
bis(4-N-[3-chloro-4-(diethylamino)phenyl]-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine);methane;hydrochloride
CID 160740868
2-N-cyclohexyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4,6-triamine
CID 11168658

Frequently Asked Questions

What is the IUPAC name of 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[3-(fluoromethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[3-(fluoromethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4,6-triamine (CID 71126090) is 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[3-(fluoromethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[3-(fluoromethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[3-(fluoromethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4,6-triamine is CCN1CCCC1CNc1nc(Nc2ccc(OC)c(CF)c2)nc(NC2CCCCCC2)n1.
What is the InChIKey of 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[3-(fluoromethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is QBELZZHCQIANGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38FN7O/c1-3-33-14-8-11-21(33)17-27-23-30-24(28-19-9-6-4-5-7-10-19)32-25(31-23)29-20-12-13-22(34-2)18(15-20)16-26/h12-13,15,19,21H,3-11,14,16-17H2,1-2H3,(H3,27,28,29,30,31,32).
What are the key properties of 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[3-(fluoromethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4,6-triamine?
2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[3-(fluoromethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 471.63 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[3-(fluoromethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 71126090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).