2-N-[[2-[2-[[4-amino-6-[(4-methyl-1H-pyrrol-3-yl)methylamino]-1,3,5-triazin-2-yl]-methylamino]ethyl]furan-3-yl]methyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine

C21H29N13O — CID 130261579

IUPAC2-N-[[2-[2-[[4-amino-6-[(4-methyl-1H-pyrrol-3-yl)methylamino]-1,3,5-triazin-2-yl]-methylamino]ethyl]furan-3-yl]methyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine
SMILESCc1c[nH]cc1CNc1nc(N)nc(N(C)CCc2occc2CN(C)c2nc(N)nc(N)n2)n1
InChIInChI=1S/C21H29N13O/c1-12-8-25-9-14(12)10-26-19-28-18(24)31-21(32-19)33(2)6-4-15-13(5-7-35-15)11-34(3)20-29-16(22)27-17(23)30-20/h5,7-9,25H,4,6,10-11H2,1-3H3,(H4,22,23,27,29,30)(H3,24,26,28,31,32)
InChIKeyVOCYJYFLDJQMBK-UHFFFAOYSA-N
MW479.55 g/mol
LogP0.96
Rot. Bonds10

About 2-N-[[2-[2-[[4-amino-6-[(4-methyl-1H-pyrrol-3-yl)methylamino]-1,3,5-triazin-2-yl]-methylamino]ethyl]furan-3-yl]methyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine

2-N-[[2-[2-[[4-amino-6-[(4-methyl-1H-pyrrol-3-yl)methylamino]-1,3,5-triazin-2-yl]-methylamino]ethyl]furan-3-yl]methyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 130261579) has the molecular formula C21H29N13O and a molecular weight of 479.55 g/mol. Its IUPAC name is 2-N-[[2-[2-[[4-amino-6-[(4-methyl-1H-pyrrol-3-yl)methylamino]-1,3,5-triazin-2-yl]-methylamino]ethyl]furan-3-yl]methyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[[2-[2-[[4-amino-6-[(4-methyl-1H-pyrrol-3-yl)methylamino]-1,3,5-triazin-2-yl]-methylamino]ethyl]furan-3-yl]methyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine
PubChem CID130261579
Molecular FormulaC21H29N13O
Molecular Weight479.55 g/mol
Exact Mass479.26
IUPAC Name2-N-[[2-[2-[[4-amino-6-[(4-methyl-1H-pyrrol-3-yl)methylamino]-1,3,5-triazin-2-yl]-methylamino]ethyl]furan-3-yl]methyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine
SMILESCc1c[nH]cc1CNc1nc(N)nc(N(C)CCc2occc2CN(C)c2nc(N)nc(N)n2)n1
InChIInChI=1S/C21H29N13O/c1-12-8-25-9-14(12)10-26-19-28-18(24)31-21(32-19)33(2)6-4-15-13(5-7-35-15)11-34(3)20-29-16(22)27-17(23)30-20/h5,7-9,25H,4,6,10-11H2,1-3H3,(H4,22,23,27,29,30)(H3,24,26,28,31,32)
InChIKeyVOCYJYFLDJQMBK-UHFFFAOYSA-N
XLogP0.96
TPSA202.84 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 2-N-[[2-[2-[[4-amino-6-[(4-methyl-1H-pyrrol-3-yl)methylamino]-1,3,5-triazin-2-yl]-methylamino]ethyl]furan-3-yl]methyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[2-[2-[[4-amino-6-[(4-methyl-1H-pyrrol-3-yl)methylamino]-1,3,5-triazin-2-yl]-methylamino]ethyl]furan-3-yl]methyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[[2-[2-[[4-amino-6-[(4-methyl-1H-pyrrol-3-yl)methylamino]-1,3,5-triazin-2-yl]-methylamino]ethyl]furan-3-yl]methyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine (CID 130261579) is 2-N-[[2-[2-[[4-amino-6-[(4-methyl-1H-pyrrol-3-yl)methylamino]-1,3,5-triazin-2-yl]-methylamino]ethyl]furan-3-yl]methyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[[2-[2-[[4-amino-6-[(4-methyl-1H-pyrrol-3-yl)methylamino]-1,3,5-triazin-2-yl]-methylamino]ethyl]furan-3-yl]methyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[[2-[2-[[4-amino-6-[(4-methyl-1H-pyrrol-3-yl)methylamino]-1,3,5-triazin-2-yl]-methylamino]ethyl]furan-3-yl]methyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine is Cc1c[nH]cc1CNc1nc(N)nc(N(C)CCc2occc2CN(C)c2nc(N)nc(N)n2)n1.
What is the InChIKey of 2-N-[[2-[2-[[4-amino-6-[(4-methyl-1H-pyrrol-3-yl)methylamino]-1,3,5-triazin-2-yl]-methylamino]ethyl]furan-3-yl]methyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is VOCYJYFLDJQMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N13O/c1-12-8-25-9-14(12)10-26-19-28-18(24)31-21(32-19)33(2)6-4-15-13(5-7-35-15)11-34(3)20-29-16(22)27-17(23)30-20/h5,7-9,25H,4,6,10-11H2,1-3H3,(H4,22,23,27,29,30)(H3,24,26,28,31,32).
What are the key properties of 2-N-[[2-[2-[[4-amino-6-[(4-methyl-1H-pyrrol-3-yl)methylamino]-1,3,5-triazin-2-yl]-methylamino]ethyl]furan-3-yl]methyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine?
2-N-[[2-[2-[[4-amino-6-[(4-methyl-1H-pyrrol-3-yl)methylamino]-1,3,5-triazin-2-yl]-methylamino]ethyl]furan-3-yl]methyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 479.55 g/mol, XLogP of 0.96, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[2-[2-[[4-amino-6-[(4-methyl-1H-pyrrol-3-yl)methylamino]-1,3,5-triazin-2-yl]-methylamino]ethyl]furan-3-yl]methyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 130261579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).