4-[[4-[cyclohexyl(methyl)amino]-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol

C23H34FN7O — CID 11189969

IUPAC4-[[4-[cyclohexyl(methyl)amino]-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol
SMILESCCN1CCCC1CNc1nc(Nc2ccc(O)c(F)c2)nc(N(C)C2CCCCC2)n1
InChIInChI=1S/C23H34FN7O/c1-3-31-13-7-10-18(31)15-25-21-27-22(26-16-11-12-20(32)19(24)14-16)29-23(28-21)30(2)17-8-5-4-6-9-17/h11-12,14,17-18,32H,3-10,13,15H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyFGBKRYAHEMHTHA-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.12
Rot. Bonds8

About 4-[[4-[cyclohexyl(methyl)amino]-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol

4-[[4-[cyclohexyl(methyl)amino]-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol (PubChem CID 11189969) has the molecular formula C23H34FN7O and a molecular weight of 443.57 g/mol. Its IUPAC name is 4-[[4-[cyclohexyl(methyl)amino]-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol.

Molecular Properties

Compound Name4-[[4-[cyclohexyl(methyl)amino]-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol
PubChem CID11189969
Molecular FormulaC23H34FN7O
Molecular Weight443.57 g/mol
Exact Mass443.28
IUPAC Name4-[[4-[cyclohexyl(methyl)amino]-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol
SMILESCCN1CCCC1CNc1nc(Nc2ccc(O)c(F)c2)nc(N(C)C2CCCCC2)n1
InChIInChI=1S/C23H34FN7O/c1-3-31-13-7-10-18(31)15-25-21-27-22(26-16-11-12-20(32)19(24)14-16)29-23(28-21)30(2)17-8-5-4-6-9-17/h11-12,14,17-18,32H,3-10,13,15H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyFGBKRYAHEMHTHA-UHFFFAOYSA-N
XLogP4.12
TPSA89.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(1-Phenyltetrazol-5-yl)piperazin-1-yl]phenol
CID 2480492
4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenol
CID 44418679
2-(p-Fluorophenylamino)-4-p-phenetidino-6-(1-pyrrolidinyl)-1,3,5-triazine
CID 18584707
p,p',p''-(1,3,5-Triazine-2,4,6-triyltriimino)trisphenol
CID 9909071
N-(4-hydroxyphenyl) melamine
CID 459167
4-[[4-(Cycloheptylamino)-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol
CID 9980862
6-N-cycloheptyl-2-N-cyclohexyl-4-N-(3-fluoro-4-methoxyphenyl)-2-N,4-N-dimethyl-1,3,5-triazine-2,4,6-triamine
CID 10004232
6-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-2-N,4-N-dimethyl-2-N-(1-methylpiperidin-3-yl)-1,3,5-triazine-2,4,6-triamine
CID 10027753
2-N-benzyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 10114914
2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 10135627
2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
CID 10137505
6-(azepan-1-yl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 10138339

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[cyclohexyl(methyl)amino]-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol?
The IUPAC name of 4-[[4-[cyclohexyl(methyl)amino]-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol (CID 11189969) is 4-[[4-[cyclohexyl(methyl)amino]-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol.
What is the SMILES notation for 4-[[4-[cyclohexyl(methyl)amino]-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol?
The canonical SMILES for 4-[[4-[cyclohexyl(methyl)amino]-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol is CCN1CCCC1CNc1nc(Nc2ccc(O)c(F)c2)nc(N(C)C2CCCCC2)n1.
What is the InChIKey of 4-[[4-[cyclohexyl(methyl)amino]-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol?
The InChIKey is FGBKRYAHEMHTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN7O/c1-3-31-13-7-10-18(31)15-25-21-27-22(26-16-11-12-20(32)19(24)14-16)29-23(28-21)30(2)17-8-5-4-6-9-17/h11-12,14,17-18,32H,3-10,13,15H2,1-2H3,(H2,25,26,27,28,29).
What are the key properties of 4-[[4-[cyclohexyl(methyl)amino]-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol?
4-[[4-[cyclohexyl(methyl)amino]-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol has a molecular weight of 443.57 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[cyclohexyl(methyl)amino]-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol is sourced from PubChem (CID 11189969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).