1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone

C23H32FN7O2 — CID 71128991

IUPAC1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1CNc1nc(NCC2CCCCC2)nc(Nc2ccc(O)c(F)c2)n1
InChIInChI=1S/C23H32FN7O2/c1-15(32)31-11-5-8-18(31)14-26-22-28-21(25-13-16-6-3-2-4-7-16)29-23(30-22)27-17-9-10-20(33)19(24)12-17/h9-10,12,16,18,33H,2-8,11,13-14H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyPOTFQHRXNOGBNK-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.87
Rot. Bonds8

About 1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone

1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 71128991) has the molecular formula C23H32FN7O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone
PubChem CID71128991
Molecular FormulaC23H32FN7O2
Molecular Weight457.55 g/mol
Exact Mass457.26
IUPAC Name1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1CNc1nc(NCC2CCCCC2)nc(Nc2ccc(O)c(F)c2)n1
InChIInChI=1S/C23H32FN7O2/c1-15(32)31-11-5-8-18(31)14-26-22-28-21(25-13-16-6-3-2-4-7-16)29-23(30-22)27-17-9-10-20(33)19(24)12-17/h9-10,12,16,18,33H,2-8,11,13-14H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyPOTFQHRXNOGBNK-UHFFFAOYSA-N
XLogP3.87
TPSA115.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

4-[[4-(cyclohexylmethylamino)-6-[(1-methylpyrrolidin-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol
CID 71128910
2-[4-(cyclohexylmethylamino)-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]guanidine
CID 89297543
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
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
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)-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-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
2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]phenol
CID 64780913
methyl 2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetate
CID 167433473
1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]ethanone chloride
CID 69485043
2-bromo-4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenol
CID 11466234

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone (CID 71128991) is 1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCCC1CNc1nc(NCC2CCCCC2)nc(Nc2ccc(O)c(F)c2)n1.
What is the InChIKey of 1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is POTFQHRXNOGBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN7O2/c1-15(32)31-11-5-8-18(31)14-26-22-28-21(25-13-16-6-3-2-4-7-16)29-23(30-22)27-17-9-10-20(33)19(24)12-17/h9-10,12,16,18,33H,2-8,11,13-14H2,1H3,(H3,25,26,27,28,29,30).
What are the key properties of 1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone?
1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 457.55 g/mol, XLogP of 3.87, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 71128991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).