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

C24H34FN7O — CID 89334642

IUPAC6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(2-methylidenecyclohexyl)-1,3,5-triazine-2,4,6-triamine
SMILESC=C1CCCCC1Nc1nc(NCC2CCCN2CC)nc(Nc2ccc(OC)c(F)c2)n1
InChIInChI=1S/C24H34FN7O/c1-4-32-13-7-9-18(32)15-26-22-29-23(27-17-11-12-21(33-3)19(25)14-17)31-24(30-22)28-20-10-6-5-8-16(20)2/h11-12,14,18,20H,2,4-10,13,15H2,1,3H3,(H3,26,27,28,29,30,31)
InChIKeySUOHWBBBWTZQMH-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.57
Rot. Bonds9

About 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

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 (PubChem CID 89334642) has the molecular formula C24H34FN7O and a molecular weight of 455.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(2-methylidenecyclohexyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID89334642
Molecular FormulaC24H34FN7O
Molecular Weight455.58 g/mol
Exact Mass455.28
IUPAC Name6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(2-methylidenecyclohexyl)-1,3,5-triazine-2,4,6-triamine
SMILESC=C1CCCCC1Nc1nc(NCC2CCCN2CC)nc(Nc2ccc(OC)c(F)c2)n1
InChIInChI=1S/C24H34FN7O/c1-4-32-13-7-9-18(32)15-26-22-29-23(27-17-11-12-21(33-3)19(25)14-17)31-24(30-22)28-20-10-6-5-8-16(20)2/h11-12,14,18,20H,2,4-10,13,15H2,1,3H3,(H3,26,27,28,29,30,31)
InChIKeySUOHWBBBWTZQMH-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 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 with MolForge

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Related Compounds

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-[(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
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-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
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
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
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-(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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CCCCC1Nc1nc(NCC2CCCN2CC)nc(Nc2ccc(OC)c(F)c2)n1.
What is the InChIKey of 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?
The InChIKey is SUOHWBBBWTZQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN7O/c1-4-32-13-7-9-18(32)15-26-22-29-23(27-17-11-12-21(33-3)19(25)14-17)31-24(30-22)28-20-10-6-5-8-16(20)2/h11-12,14,18,20H,2,4-10,13,15H2,1,3H3,(H3,26,27,28,29,30,31).
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 89334642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).