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

C19H25N13O — CID 138455937

IUPAC2-N-[5-[[[4-(dimethylamino)-6-(1H-pyrrol-3-ylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]furan-3-yl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine
SMILESCN(C)c1nc(Nc2cc[nH]c2)nc(N(C)Cc2cc(N(C)c3nc(N)nc(N)n3)co2)n1
InChIInChI=1S/C19H25N13O/c1-30(2)17-27-16(23-11-5-6-22-8-11)28-18(29-17)31(3)9-13-7-12(10-33-13)32(4)19-25-14(20)24-15(21)26-19/h5-8,10,22H,9H2,1-4H3,(H,23,27,28,29)(H4,20,21,24,25,26)
InChIKeyRKACKXZBVQGXRK-UHFFFAOYSA-N
MW451.50 g/mol
LogP1.36
Rot. Bonds8

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

2-N-[5-[[[4-(dimethylamino)-6-(1H-pyrrol-3-ylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]furan-3-yl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 138455937) has the molecular formula C19H25N13O and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-N-[5-[[[4-(dimethylamino)-6-(1H-pyrrol-3-ylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]furan-3-yl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[5-[[[4-(dimethylamino)-6-(1H-pyrrol-3-ylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]furan-3-yl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine
PubChem CID138455937
Molecular FormulaC19H25N13O
Molecular Weight451.50 g/mol
Exact Mass451.23
IUPAC Name2-N-[5-[[[4-(dimethylamino)-6-(1H-pyrrol-3-ylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]furan-3-yl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine
SMILESCN(C)c1nc(Nc2cc[nH]c2)nc(N(C)Cc2cc(N(C)c3nc(N)nc(N)n3)co2)n1
InChIInChI=1S/C19H25N13O/c1-30(2)17-27-16(23-11-5-6-22-8-11)28-18(29-17)31(3)9-13-7-12(10-33-13)32(4)19-25-14(20)24-15(21)26-19/h5-8,10,22H,9H2,1-4H3,(H,23,27,28,29)(H4,20,21,24,25,26)
InChIKeyRKACKXZBVQGXRK-UHFFFAOYSA-N
XLogP1.36
TPSA180.06 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-N-[5-[[[4-(dimethylamino)-6-(1H-pyrrol-3-ylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]furan-3-yl]-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-[5-[[[4-(dimethylamino)-6-(1H-pyrrol-3-ylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]furan-3-yl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[5-[[[4-(dimethylamino)-6-(1H-pyrrol-3-ylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]furan-3-yl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine (CID 138455937) is 2-N-[5-[[[4-(dimethylamino)-6-(1H-pyrrol-3-ylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]furan-3-yl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[5-[[[4-(dimethylamino)-6-(1H-pyrrol-3-ylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]furan-3-yl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[5-[[[4-(dimethylamino)-6-(1H-pyrrol-3-ylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]furan-3-yl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine is CN(C)c1nc(Nc2cc[nH]c2)nc(N(C)Cc2cc(N(C)c3nc(N)nc(N)n3)co2)n1.
What is the InChIKey of 2-N-[5-[[[4-(dimethylamino)-6-(1H-pyrrol-3-ylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]furan-3-yl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is RKACKXZBVQGXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N13O/c1-30(2)17-27-16(23-11-5-6-22-8-11)28-18(29-17)31(3)9-13-7-12(10-33-13)32(4)19-25-14(20)24-15(21)26-19/h5-8,10,22H,9H2,1-4H3,(H,23,27,28,29)(H4,20,21,24,25,26).
What are the key properties of 2-N-[5-[[[4-(dimethylamino)-6-(1H-pyrrol-3-ylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]furan-3-yl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine?
2-N-[5-[[[4-(dimethylamino)-6-(1H-pyrrol-3-ylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]furan-3-yl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 451.50 g/mol, XLogP of 1.36, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-[[[4-(dimethylamino)-6-(1H-pyrrol-3-ylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]furan-3-yl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 138455937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).