2-N-(1-benzylindazol-5-yl)-4-N-(furan-2-ylmethyl)-1,3,5-triazine-2,4-diamine

C22H19N7O — CID 23536246

IUPAC2-N-(1-benzylindazol-5-yl)-4-N-(furan-2-ylmethyl)-1,3,5-triazine-2,4-diamine
SMILESc1ccc(Cn2ncc3cc(Nc4ncnc(NCc5ccco5)n4)ccc32)cc1
InChIInChI=1S/C22H19N7O/c1-2-5-16(6-3-1)14-29-20-9-8-18(11-17(20)12-26-29)27-22-25-15-24-21(28-22)23-13-19-7-4-10-30-19/h1-12,15H,13-14H2,(H2,23,24,25,27,28)
InChIKeyXOWXOAGJFQZBOE-UHFFFAOYSA-N
MW397.44 g/mol
LogP4.22
Rot. Bonds7

About 2-N-(1-benzylindazol-5-yl)-4-N-(furan-2-ylmethyl)-1,3,5-triazine-2,4-diamine

2-N-(1-benzylindazol-5-yl)-4-N-(furan-2-ylmethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 23536246) has the molecular formula C22H19N7O and a molecular weight of 397.44 g/mol. Its IUPAC name is 2-N-(1-benzylindazol-5-yl)-4-N-(furan-2-ylmethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-benzylindazol-5-yl)-4-N-(furan-2-ylmethyl)-1,3,5-triazine-2,4-diamine
PubChem CID23536246
Molecular FormulaC22H19N7O
Molecular Weight397.44 g/mol
Exact Mass397.17
IUPAC Name2-N-(1-benzylindazol-5-yl)-4-N-(furan-2-ylmethyl)-1,3,5-triazine-2,4-diamine
SMILESc1ccc(Cn2ncc3cc(Nc4ncnc(NCc5ccco5)n4)ccc32)cc1
InChIInChI=1S/C22H19N7O/c1-2-5-16(6-3-1)14-29-20-9-8-18(11-17(20)12-26-29)27-22-25-15-24-21(28-22)23-13-19-7-4-10-30-19/h1-12,15H,13-14H2,(H2,23,24,25,27,28)
InChIKeyXOWXOAGJFQZBOE-UHFFFAOYSA-N
XLogP4.22
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1-benzylindazol-5-yl)-4-N-(furan-2-ylmethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(1-benzylindazol-5-yl)-4-N-(furan-2-ylmethyl)-1,3,5-triazine-2,4-diamine (CID 23536246) is 2-N-(1-benzylindazol-5-yl)-4-N-(furan-2-ylmethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(1-benzylindazol-5-yl)-4-N-(furan-2-ylmethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(1-benzylindazol-5-yl)-4-N-(furan-2-ylmethyl)-1,3,5-triazine-2,4-diamine is c1ccc(Cn2ncc3cc(Nc4ncnc(NCc5ccco5)n4)ccc32)cc1.
What is the InChIKey of 2-N-(1-benzylindazol-5-yl)-4-N-(furan-2-ylmethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is XOWXOAGJFQZBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O/c1-2-5-16(6-3-1)14-29-20-9-8-18(11-17(20)12-26-29)27-22-25-15-24-21(28-22)23-13-19-7-4-10-30-19/h1-12,15H,13-14H2,(H2,23,24,25,27,28).
What are the key properties of 2-N-(1-benzylindazol-5-yl)-4-N-(furan-2-ylmethyl)-1,3,5-triazine-2,4-diamine?
2-N-(1-benzylindazol-5-yl)-4-N-(furan-2-ylmethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 397.44 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-benzylindazol-5-yl)-4-N-(furan-2-ylmethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 23536246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).