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

C24H36FN7 — CID 58799102

IUPAC2-N-cycloheptyl-6-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCC[C@@H]1CNc1nc(Nc2ccc(C)c(F)c2)nc(NC2CCCCCC2)n1
InChIInChI=1S/C24H36FN7/c1-3-32-14-8-11-20(32)16-26-22-29-23(27-18-9-6-4-5-7-10-18)31-24(30-22)28-19-13-12-17(2)21(25)15-19/h12-13,15,18,20H,3-11,14,16H2,1-2H3,(H3,26,27,28,29,30,31)/t20-/m1/s1
InChIKeyFYCMLSULFYTBOG-HXUWFJFHSA-N
MW441.60 g/mol
LogP5.09
Rot. Bonds8

About 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

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 (PubChem CID 58799102) has the molecular formula C24H36FN7 and a molecular weight of 441.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-N-cycloheptyl-6-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID58799102
Molecular FormulaC24H36FN7
Molecular Weight441.60 g/mol
Exact Mass441.30
IUPAC Name2-N-cycloheptyl-6-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCC[C@@H]1CNc1nc(Nc2ccc(C)c(F)c2)nc(NC2CCCCCC2)n1
InChIInChI=1S/C24H36FN7/c1-3-32-14-8-11-20(32)16-26-22-29-23(27-18-9-6-4-5-7-10-18)31-24(30-22)28-19-13-12-17(2)21(25)15-19/h12-13,15,18,20H,3-11,14,16H2,1-2H3,(H3,26,27,28,29,30,31)/t20-/m1/s1
InChIKeyFYCMLSULFYTBOG-HXUWFJFHSA-N
XLogP5.09
TPSA78.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCC[C@@H]1CNc1nc(Nc2ccc(C)c(F)c2)nc(NC2CCCCCC2)n1.
What is the InChIKey of 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?
The InChIKey is FYCMLSULFYTBOG-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H36FN7/c1-3-32-14-8-11-20(32)16-26-22-29-23(27-18-9-6-4-5-7-10-18)31-24(30-22)28-19-13-12-17(2)21(25)15-19/h12-13,15,18,20H,3-11,14,16H2,1-2H3,(H3,26,27,28,29,30,31)/t20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 441.60 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58799102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).