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

C24H36FN7O — CID 10298079

IUPAC2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC2CCCCCC2)n1
InChIInChI=1S/C24H36FN7O/c1-3-32-14-8-11-19(32)16-26-22-29-23(27-17-9-6-4-5-7-10-17)31-24(30-22)28-18-12-13-21(33-2)20(25)15-18/h12-13,15,17,19H,3-11,14,16H2,1-2H3,(H3,26,27,28,29,30,31)
InChIKeyUPIKKUXCTLZWFE-UHFFFAOYSA-N
MW457.60 g/mol
LogP4.79
Rot. Bonds9

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

2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 10298079) has the molecular formula C24H36FN7O and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-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-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID10298079
Molecular FormulaC24H36FN7O
Molecular Weight457.60 g/mol
Exact Mass457.30
IUPAC Name2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC2CCCCCC2)n1
InChIInChI=1S/C24H36FN7O/c1-3-32-14-8-11-19(32)16-26-22-29-23(27-17-9-6-4-5-7-10-17)31-24(30-22)28-18-12-13-21(33-2)20(25)15-18/h12-13,15,17,19H,3-11,14,16H2,1-2H3,(H3,26,27,28,29,30,31)
InChIKeyUPIKKUXCTLZWFE-UHFFFAOYSA-N
XLogP4.79
TPSA87.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-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-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (CID 10298079) is 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-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-fluoro-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-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine is CCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC2CCCCCC2)n1.
What is the InChIKey of 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is UPIKKUXCTLZWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FN7O/c1-3-32-14-8-11-19(32)16-26-22-29-23(27-17-9-6-4-5-7-10-17)31-24(30-22)28-18-12-13-21(33-2)20(25)15-18/h12-13,15,17,19H,3-11,14,16H2,1-2H3,(H3,26,27,28,29,30,31).
What are the key properties of 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 457.60 g/mol, XLogP of 4.79, 9 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-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 10298079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).