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

C24H34FN7O — CID 11190283

IUPAC2-N-cyclohept-2-en-1-yl-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(NC2C=CCCCC2)n1
InChIInChI=1S/C24H34FN7O/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/h6,9,12-13,15,17,19H,3-5,7-8,10-11,14,16H2,1-2H3,(H3,26,27,28,29,30,31)
InChIKeyZMOLAHDXJZPOJT-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.57
Rot. Bonds9

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

2-N-cyclohept-2-en-1-yl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 11190283) has the molecular formula C24H34FN7O and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-N-cyclohept-2-en-1-yl-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-cyclohept-2-en-1-yl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID11190283
Molecular FormulaC24H34FN7O
Molecular Weight455.58 g/mol
Exact Mass455.28
IUPAC Name2-N-cyclohept-2-en-1-yl-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(NC2C=CCCCC2)n1
InChIInChI=1S/C24H34FN7O/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/h6,9,12-13,15,17,19H,3-5,7-8,10-11,14,16H2,1-2H3,(H3,26,27,28,29,30,31)
InChIKeyZMOLAHDXJZPOJT-UHFFFAOYSA-N
XLogP4.57
TPSA87.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

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
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
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
6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(2-methylidenecyclohexyl)-1,3,5-triazine-2,4,6-triamine
CID 89334642
6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(trifluoromethyl)-1,3,5-triazine-2,4,6-triamine
CID 69485046
2-N-(1-azabicyclo[2.2.2]octan-3-yl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 21057819
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
6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;2,2,2-trifluoroacetic acid
CID 69206718
2-N-(2-bicyclo[2.2.1]heptanyl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 11453853
3-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]pyrrolidin-2-one
CID 11212953
6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-fluoro-4-(methoxymethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 11190986
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

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohept-2-en-1-yl-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-cyclohept-2-en-1-yl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (CID 11190283) is 2-N-cyclohept-2-en-1-yl-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-cyclohept-2-en-1-yl-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-cyclohept-2-en-1-yl-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(NC2C=CCCCC2)n1.
What is the InChIKey of 2-N-cyclohept-2-en-1-yl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is ZMOLAHDXJZPOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN7O/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/h6,9,12-13,15,17,19H,3-5,7-8,10-11,14,16H2,1-2H3,(H3,26,27,28,29,30,31).
What are the key properties of 2-N-cyclohept-2-en-1-yl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
2-N-cyclohept-2-en-1-yl-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 455.58 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclohept-2-en-1-yl-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 11190283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).