4-[[4-(cyclohexylmethylamino)-6-[(1-methylpyrrolidin-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol

C21H30FN7O — CID 71128910

IUPAC4-[[4-(cyclohexylmethylamino)-6-[(1-methylpyrrolidin-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol
SMILESCN1CCCC1Nc1nc(NCC2CCCCC2)nc(Nc2ccc(O)c(F)c2)n1
InChIInChI=1S/C21H30FN7O/c1-29-11-5-8-18(29)25-21-27-19(23-13-14-6-3-2-4-7-14)26-20(28-21)24-15-9-10-17(30)16(22)12-15/h9-10,12,14,18,30H,2-8,11,13H2,1H3,(H3,23,24,25,26,27,28)
InChIKeyJPUNYRXLCPZAHF-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.92
Rot. Bonds7

About 4-[[4-(cyclohexylmethylamino)-6-[(1-methylpyrrolidin-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol

4-[[4-(cyclohexylmethylamino)-6-[(1-methylpyrrolidin-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol (PubChem CID 71128910) has the molecular formula C21H30FN7O and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-[[4-(cyclohexylmethylamino)-6-[(1-methylpyrrolidin-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol.

Molecular Properties

Compound Name4-[[4-(cyclohexylmethylamino)-6-[(1-methylpyrrolidin-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol
PubChem CID71128910
Molecular FormulaC21H30FN7O
Molecular Weight415.52 g/mol
Exact Mass415.25
IUPAC Name4-[[4-(cyclohexylmethylamino)-6-[(1-methylpyrrolidin-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol
SMILESCN1CCCC1Nc1nc(NCC2CCCCC2)nc(Nc2ccc(O)c(F)c2)n1
InChIInChI=1S/C21H30FN7O/c1-29-11-5-8-18(29)25-21-27-19(23-13-14-6-3-2-4-7-14)26-20(28-21)24-15-9-10-17(30)16(22)12-15/h9-10,12,14,18,30H,2-8,11,13H2,1H3,(H3,23,24,25,26,27,28)
InChIKeyJPUNYRXLCPZAHF-UHFFFAOYSA-N
XLogP3.92
TPSA98.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclohexylmethylamino)-6-[(1-methylpyrrolidin-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol?
The IUPAC name of 4-[[4-(cyclohexylmethylamino)-6-[(1-methylpyrrolidin-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol (CID 71128910) is 4-[[4-(cyclohexylmethylamino)-6-[(1-methylpyrrolidin-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol.
What is the SMILES notation for 4-[[4-(cyclohexylmethylamino)-6-[(1-methylpyrrolidin-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol?
The canonical SMILES for 4-[[4-(cyclohexylmethylamino)-6-[(1-methylpyrrolidin-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol is CN1CCCC1Nc1nc(NCC2CCCCC2)nc(Nc2ccc(O)c(F)c2)n1.
What is the InChIKey of 4-[[4-(cyclohexylmethylamino)-6-[(1-methylpyrrolidin-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol?
The InChIKey is JPUNYRXLCPZAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN7O/c1-29-11-5-8-18(29)25-21-27-19(23-13-14-6-3-2-4-7-14)26-20(28-21)24-15-9-10-17(30)16(22)12-15/h9-10,12,14,18,30H,2-8,11,13H2,1H3,(H3,23,24,25,26,27,28).
What are the key properties of 4-[[4-(cyclohexylmethylamino)-6-[(1-methylpyrrolidin-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol?
4-[[4-(cyclohexylmethylamino)-6-[(1-methylpyrrolidin-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol has a molecular weight of 415.52 g/mol, XLogP of 3.92, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyclohexylmethylamino)-6-[(1-methylpyrrolidin-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-fluorophenol is sourced from PubChem (CID 71128910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).