6-(4-amino-3-fluorophenoxy)-4-N-(cyclohexylmethyl)-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4-diamine

C23H34FN7O — CID 58786974

IUPAC6-(4-amino-3-fluorophenoxy)-4-N-(cyclohexylmethyl)-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4-diamine
SMILESCCN1CCCC1CNc1nc(NCC2CCCCC2)nc(Oc2ccc(N)c(F)c2)n1
InChIInChI=1S/C23H34FN7O/c1-2-31-12-6-9-17(31)15-27-22-28-21(26-14-16-7-4-3-5-8-16)29-23(30-22)32-18-10-11-20(25)19(24)13-18/h10-11,13,16-17H,2-9,12,14-15,25H2,1H3,(H2,26,27,28,29,30)
InChIKeyDUYJGTWTKACIIQ-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.27
Rot. Bonds9

About 6-(4-amino-3-fluorophenoxy)-4-N-(cyclohexylmethyl)-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4-diamine

6-(4-amino-3-fluorophenoxy)-4-N-(cyclohexylmethyl)-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4-diamine (PubChem CID 58786974) has the molecular formula C23H34FN7O and a molecular weight of 443.57 g/mol. Its IUPAC name is 6-(4-amino-3-fluorophenoxy)-4-N-(cyclohexylmethyl)-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(4-amino-3-fluorophenoxy)-4-N-(cyclohexylmethyl)-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4-diamine
PubChem CID58786974
Molecular FormulaC23H34FN7O
Molecular Weight443.57 g/mol
Exact Mass443.28
IUPAC Name6-(4-amino-3-fluorophenoxy)-4-N-(cyclohexylmethyl)-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4-diamine
SMILESCCN1CCCC1CNc1nc(NCC2CCCCC2)nc(Oc2ccc(N)c(F)c2)n1
InChIInChI=1S/C23H34FN7O/c1-2-31-12-6-9-17(31)15-27-22-28-21(26-14-16-7-4-3-5-8-16)29-23(30-22)32-18-10-11-20(25)19(24)13-18/h10-11,13,16-17H,2-9,12,14-15,25H2,1H3,(H2,26,27,28,29,30)
InChIKeyDUYJGTWTKACIIQ-UHFFFAOYSA-N
XLogP4.27
TPSA101.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-3-fluorophenoxy)-4-N-(cyclohexylmethyl)-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(4-amino-3-fluorophenoxy)-4-N-(cyclohexylmethyl)-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4-diamine (CID 58786974) is 6-(4-amino-3-fluorophenoxy)-4-N-(cyclohexylmethyl)-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(4-amino-3-fluorophenoxy)-4-N-(cyclohexylmethyl)-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(4-amino-3-fluorophenoxy)-4-N-(cyclohexylmethyl)-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4-diamine is CCN1CCCC1CNc1nc(NCC2CCCCC2)nc(Oc2ccc(N)c(F)c2)n1.
What is the InChIKey of 6-(4-amino-3-fluorophenoxy)-4-N-(cyclohexylmethyl)-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is DUYJGTWTKACIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN7O/c1-2-31-12-6-9-17(31)15-27-22-28-21(26-14-16-7-4-3-5-8-16)29-23(30-22)32-18-10-11-20(25)19(24)13-18/h10-11,13,16-17H,2-9,12,14-15,25H2,1H3,(H2,26,27,28,29,30).
What are the key properties of 6-(4-amino-3-fluorophenoxy)-4-N-(cyclohexylmethyl)-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4-diamine?
6-(4-amino-3-fluorophenoxy)-4-N-(cyclohexylmethyl)-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 443.57 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-3-fluorophenoxy)-4-N-(cyclohexylmethyl)-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58786974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).