4-N-[(5-methylfuran-2-yl)methyl]-2-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

C23H25F3N8O3 — CID 67016049

IUPAC4-N-[(5-methylfuran-2-yl)methyl]-2-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(CNc2nc(Nc3ccc4nc(CN5CCOCC5)[nH]c4c3)nc(OCC(F)(F)F)n2)o1
InChIInChI=1S/C23H25F3N8O3/c1-14-2-4-16(37-14)11-27-20-31-21(33-22(32-20)36-13-23(24,25)26)28-15-3-5-17-18(10-15)30-19(29-17)12-34-6-8-35-9-7-34/h2-5,10H,6-9,11-13H2,1H3,(H,29,30)(H2,27,28,31,32,33)
InChIKeyPXAHPIVXQRBSSP-UHFFFAOYSA-N
MW518.50 g/mol
LogP3.78
Rot. Bonds9

About 4-N-[(5-methylfuran-2-yl)methyl]-2-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

4-N-[(5-methylfuran-2-yl)methyl]-2-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 67016049) has the molecular formula C23H25F3N8O3 and a molecular weight of 518.50 g/mol. Its IUPAC name is 4-N-[(5-methylfuran-2-yl)methyl]-2-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(5-methylfuran-2-yl)methyl]-2-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
PubChem CID67016049
Molecular FormulaC23H25F3N8O3
Molecular Weight518.50 g/mol
Exact Mass518.20
IUPAC Name4-N-[(5-methylfuran-2-yl)methyl]-2-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(CNc2nc(Nc3ccc4nc(CN5CCOCC5)[nH]c4c3)nc(OCC(F)(F)F)n2)o1
InChIInChI=1S/C23H25F3N8O3/c1-14-2-4-16(37-14)11-27-20-31-21(33-22(32-20)36-13-23(24,25)26)28-15-3-5-17-18(10-15)30-19(29-17)12-34-6-8-35-9-7-34/h2-5,10H,6-9,11-13H2,1H3,(H,29,30)(H2,27,28,31,32,33)
InChIKeyPXAHPIVXQRBSSP-UHFFFAOYSA-N
XLogP3.78
TPSA126.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-N-[(5-methylfuran-2-yl)methyl]-2-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-methylfuran-2-yl)methyl]-2-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[(5-methylfuran-2-yl)methyl]-2-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (CID 67016049) is 4-N-[(5-methylfuran-2-yl)methyl]-2-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[(5-methylfuran-2-yl)methyl]-2-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[(5-methylfuran-2-yl)methyl]-2-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is Cc1ccc(CNc2nc(Nc3ccc4nc(CN5CCOCC5)[nH]c4c3)nc(OCC(F)(F)F)n2)o1.
What is the InChIKey of 4-N-[(5-methylfuran-2-yl)methyl]-2-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is PXAHPIVXQRBSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N8O3/c1-14-2-4-16(37-14)11-27-20-31-21(33-22(32-20)36-13-23(24,25)26)28-15-3-5-17-18(10-15)30-19(29-17)12-34-6-8-35-9-7-34/h2-5,10H,6-9,11-13H2,1H3,(H,29,30)(H2,27,28,31,32,33).
What are the key properties of 4-N-[(5-methylfuran-2-yl)methyl]-2-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
4-N-[(5-methylfuran-2-yl)methyl]-2-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 518.50 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5-methylfuran-2-yl)methyl]-2-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 67016049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).