4-methyl-3-N-[4-[[[5-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]furan-2-yl]methyl-[4-methyl-5-(1H-pyrrol-2-ylamino)-1,2,4-triazol-3-yl]amino]methyl]furan-2-yl]-1,2,4-triazole-3,5-diamine

C23H28N16O2 — CID 163843797

IUPAC4-methyl-3-N-[4-[[[5-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]furan-2-yl]methyl-[4-methyl-5-(1H-pyrrol-2-ylamino)-1,2,4-triazol-3-yl]amino]methyl]furan-2-yl]-1,2,4-triazole-3,5-diamine
SMILESCNc1n[nH]c(Nc2ccc(CN(Cc3coc(Nc4nnc(N)n4C)c3)c3nnc(Nc4ccc[nH]4)n3C)o2)n1
InChIInChI=1S/C23H28N16O2/c1-25-19-30-20(33-32-19)28-16-7-6-14(41-16)11-39(23-36-35-21(38(23)3)27-15-5-4-8-26-15)10-13-9-17(40-12-13)29-22-34-31-18(24)37(22)2/h4-9,12,26H,10-11H2,1-3H3,(H2,24,31)(H,27,35)(H,29,34)(H3,25,28,30,32,33)
InChIKeyOOIOJEPVYNKSCG-UHFFFAOYSA-N
MW560.59 g/mol
LogP2.64
Rot. Bonds12

About 4-methyl-3-N-[4-[[[5-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]furan-2-yl]methyl-[4-methyl-5-(1H-pyrrol-2-ylamino)-1,2,4-triazol-3-yl]amino]methyl]furan-2-yl]-1,2,4-triazole-3,5-diamine

4-methyl-3-N-[4-[[[5-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]furan-2-yl]methyl-[4-methyl-5-(1H-pyrrol-2-ylamino)-1,2,4-triazol-3-yl]amino]methyl]furan-2-yl]-1,2,4-triazole-3,5-diamine (PubChem CID 163843797) has the molecular formula C23H28N16O2 and a molecular weight of 560.59 g/mol. Its IUPAC name is 4-methyl-3-N-[4-[[[5-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]furan-2-yl]methyl-[4-methyl-5-(1H-pyrrol-2-ylamino)-1,2,4-triazol-3-yl]amino]methyl]furan-2-yl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name4-methyl-3-N-[4-[[[5-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]furan-2-yl]methyl-[4-methyl-5-(1H-pyrrol-2-ylamino)-1,2,4-triazol-3-yl]amino]methyl]furan-2-yl]-1,2,4-triazole-3,5-diamine
PubChem CID163843797
Molecular FormulaC23H28N16O2
Molecular Weight560.59 g/mol
Exact Mass560.26
IUPAC Name4-methyl-3-N-[4-[[[5-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]furan-2-yl]methyl-[4-methyl-5-(1H-pyrrol-2-ylamino)-1,2,4-triazol-3-yl]amino]methyl]furan-2-yl]-1,2,4-triazole-3,5-diamine
SMILESCNc1n[nH]c(Nc2ccc(CN(Cc3coc(Nc4nnc(N)n4C)c3)c3nnc(Nc4ccc[nH]4)n3C)o2)n1
InChIInChI=1S/C23H28N16O2/c1-25-19-30-20(33-32-19)28-16-7-6-14(41-16)11-39(23-36-35-21(38(23)3)27-15-5-4-8-26-15)10-13-9-17(40-12-13)29-22-34-31-18(24)37(22)2/h4-9,12,26H,10-11H2,1-3H3,(H2,24,31)(H,27,35)(H,29,34)(H3,25,28,30,32,33)
InChIKeyOOIOJEPVYNKSCG-UHFFFAOYSA-N
XLogP2.64
TPSA222.44 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500560.59
LogP ≤ 52.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Analyze 4-methyl-3-N-[4-[[[5-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]furan-2-yl]methyl-[4-methyl-5-(1H-pyrrol-2-ylamino)-1,2,4-triazol-3-yl]amino]methyl]furan-2-yl]-1,2,4-triazole-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-N-[4-[[[5-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]furan-2-yl]methyl-[4-methyl-5-(1H-pyrrol-2-ylamino)-1,2,4-triazol-3-yl]amino]methyl]furan-2-yl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 4-methyl-3-N-[4-[[[5-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]furan-2-yl]methyl-[4-methyl-5-(1H-pyrrol-2-ylamino)-1,2,4-triazol-3-yl]amino]methyl]furan-2-yl]-1,2,4-triazole-3,5-diamine (CID 163843797) is 4-methyl-3-N-[4-[[[5-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]furan-2-yl]methyl-[4-methyl-5-(1H-pyrrol-2-ylamino)-1,2,4-triazol-3-yl]amino]methyl]furan-2-yl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 4-methyl-3-N-[4-[[[5-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]furan-2-yl]methyl-[4-methyl-5-(1H-pyrrol-2-ylamino)-1,2,4-triazol-3-yl]amino]methyl]furan-2-yl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 4-methyl-3-N-[4-[[[5-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]furan-2-yl]methyl-[4-methyl-5-(1H-pyrrol-2-ylamino)-1,2,4-triazol-3-yl]amino]methyl]furan-2-yl]-1,2,4-triazole-3,5-diamine is CNc1n[nH]c(Nc2ccc(CN(Cc3coc(Nc4nnc(N)n4C)c3)c3nnc(Nc4ccc[nH]4)n3C)o2)n1.
What is the InChIKey of 4-methyl-3-N-[4-[[[5-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]furan-2-yl]methyl-[4-methyl-5-(1H-pyrrol-2-ylamino)-1,2,4-triazol-3-yl]amino]methyl]furan-2-yl]-1,2,4-triazole-3,5-diamine?
The InChIKey is OOIOJEPVYNKSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N16O2/c1-25-19-30-20(33-32-19)28-16-7-6-14(41-16)11-39(23-36-35-21(38(23)3)27-15-5-4-8-26-15)10-13-9-17(40-12-13)29-22-34-31-18(24)37(22)2/h4-9,12,26H,10-11H2,1-3H3,(H2,24,31)(H,27,35)(H,29,34)(H3,25,28,30,32,33).
What are the key properties of 4-methyl-3-N-[4-[[[5-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]furan-2-yl]methyl-[4-methyl-5-(1H-pyrrol-2-ylamino)-1,2,4-triazol-3-yl]amino]methyl]furan-2-yl]-1,2,4-triazole-3,5-diamine?
4-methyl-3-N-[4-[[[5-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]furan-2-yl]methyl-[4-methyl-5-(1H-pyrrol-2-ylamino)-1,2,4-triazol-3-yl]amino]methyl]furan-2-yl]-1,2,4-triazole-3,5-diamine has a molecular weight of 560.59 g/mol, XLogP of 2.64, 12 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-N-[4-[[[5-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]furan-2-yl]methyl-[4-methyl-5-(1H-pyrrol-2-ylamino)-1,2,4-triazol-3-yl]amino]methyl]furan-2-yl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 163843797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).