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

C26H37F4N7O3 — CID 69206718

IUPAC6-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
SMILESCCN1CCCC1CNc1nc(NCC2CCCCC2)nc(Nc2ccc(OC)c(F)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H36FN7O.C2HF3O2/c1-3-32-13-7-10-19(32)16-27-23-29-22(26-15-17-8-5-4-6-9-17)30-24(31-23)28-18-11-12-21(33-2)20(25)14-18;3-2(4,5)1(6)7/h11-12,14,17,19H,3-10,13,15-16H2,1-2H3,(H3,26,27,28,29,30,31);(H,6,7)
InChIKeyJZCXMKFUARHRTK-UHFFFAOYSA-N
MW571.62 g/mol
LogP5.28
Rot. Bonds10

About 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

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 (PubChem CID 69206718) has the molecular formula C26H37F4N7O3 and a molecular weight of 571.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID69206718
Molecular FormulaC26H37F4N7O3
Molecular Weight571.62 g/mol
Exact Mass571.29
IUPAC Name6-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
SMILESCCN1CCCC1CNc1nc(NCC2CCCCC2)nc(Nc2ccc(OC)c(F)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H36FN7O.C2HF3O2/c1-3-32-13-7-10-19(32)16-27-23-29-22(26-15-17-8-5-4-6-9-17)30-24(31-23)28-18-11-12-21(33-2)20(25)14-18;3-2(4,5)1(6)7/h11-12,14,17,19H,3-10,13,15-16H2,1-2H3,(H3,26,27,28,29,30,31);(H,6,7)
InChIKeyJZCXMKFUARHRTK-UHFFFAOYSA-N
XLogP5.28
TPSA124.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.62
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 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
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
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
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-(cyclohexylmethyl)-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4,6-triamine
CID 58786994
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-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine
CID 11410999
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-(2-methylidenecyclohexyl)-1,3,5-triazine-2,4,6-triamine
CID 89334642
3-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]pyrrolidin-2-one
CID 11212953
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCCC1CNc1nc(NCC2CCCCC2)nc(Nc2ccc(OC)c(F)c2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is JZCXMKFUARHRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FN7O.C2HF3O2/c1-3-32-13-7-10-19(32)16-27-23-29-22(26-15-17-8-5-4-6-9-17)30-24(31-23)28-18-11-12-21(33-2)20(25)14-18;3-2(4,5)1(6)7/h11-12,14,17,19H,3-10,13,15-16H2,1-2H3,(H3,26,27,28,29,30,31);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 571.62 g/mol, XLogP of 5.28, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69206718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).