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

C23H33N13O — CID 146588618

IUPAC2-N-[2-[4-[[[4-(dimethylamino)-6-[2-(1H-pyrrol-2-yl)ethylamino]-1,3,5-triazin-2-yl]-methylamino]methyl]furan-2-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine
SMILESCN(C)c1nc(NCCc2ccc[nH]2)nc(N(C)Cc2coc(CCN(C)c3nc(N)nc(N)n3)c2)n1
InChIInChI=1S/C23H33N13O/c1-34(2)21-31-20(27-10-7-16-6-5-9-26-16)32-23(33-21)36(4)13-15-12-17(37-14-15)8-11-35(3)22-29-18(24)28-19(25)30-22/h5-6,9,12,14,26H,7-8,10-11,13H2,1-4H3,(H,27,31,32,33)(H4,24,25,28,29,30)
InChIKeyMTXRTNALJIRPAK-UHFFFAOYSA-N
MW507.61 g/mol
LogP1.18
Rot. Bonds12

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

2-N-[2-[4-[[[4-(dimethylamino)-6-[2-(1H-pyrrol-2-yl)ethylamino]-1,3,5-triazin-2-yl]-methylamino]methyl]furan-2-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 146588618) has the molecular formula C23H33N13O and a molecular weight of 507.61 g/mol. Its IUPAC name is 2-N-[2-[4-[[[4-(dimethylamino)-6-[2-(1H-pyrrol-2-yl)ethylamino]-1,3,5-triazin-2-yl]-methylamino]methyl]furan-2-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[2-[4-[[[4-(dimethylamino)-6-[2-(1H-pyrrol-2-yl)ethylamino]-1,3,5-triazin-2-yl]-methylamino]methyl]furan-2-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine
PubChem CID146588618
Molecular FormulaC23H33N13O
Molecular Weight507.61 g/mol
Exact Mass507.29
IUPAC Name2-N-[2-[4-[[[4-(dimethylamino)-6-[2-(1H-pyrrol-2-yl)ethylamino]-1,3,5-triazin-2-yl]-methylamino]methyl]furan-2-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine
SMILESCN(C)c1nc(NCCc2ccc[nH]2)nc(N(C)Cc2coc(CCN(C)c3nc(N)nc(N)n3)c2)n1
InChIInChI=1S/C23H33N13O/c1-34(2)21-31-20(27-10-7-16-6-5-9-26-16)32-23(33-21)36(4)13-15-12-17(37-14-15)8-11-35(3)22-29-18(24)28-19(25)30-22/h5-6,9,12,14,26H,7-8,10-11,13H2,1-4H3,(H,27,31,32,33)(H4,24,25,28,29,30)
InChIKeyMTXRTNALJIRPAK-UHFFFAOYSA-N
XLogP1.18
TPSA180.06 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-N-[2-[4-[[[4-(dimethylamino)-6-[2-(1H-pyrrol-2-yl)ethylamino]-1,3,5-triazin-2-yl]-methylamino]methyl]furan-2-yl]ethyl]-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-[4-[[[4-(dimethylamino)-6-[2-(1H-pyrrol-2-yl)ethylamino]-1,3,5-triazin-2-yl]-methylamino]methyl]furan-2-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[2-[4-[[[4-(dimethylamino)-6-[2-(1H-pyrrol-2-yl)ethylamino]-1,3,5-triazin-2-yl]-methylamino]methyl]furan-2-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine (CID 146588618) is 2-N-[2-[4-[[[4-(dimethylamino)-6-[2-(1H-pyrrol-2-yl)ethylamino]-1,3,5-triazin-2-yl]-methylamino]methyl]furan-2-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[2-[4-[[[4-(dimethylamino)-6-[2-(1H-pyrrol-2-yl)ethylamino]-1,3,5-triazin-2-yl]-methylamino]methyl]furan-2-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[2-[4-[[[4-(dimethylamino)-6-[2-(1H-pyrrol-2-yl)ethylamino]-1,3,5-triazin-2-yl]-methylamino]methyl]furan-2-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine is CN(C)c1nc(NCCc2ccc[nH]2)nc(N(C)Cc2coc(CCN(C)c3nc(N)nc(N)n3)c2)n1.
What is the InChIKey of 2-N-[2-[4-[[[4-(dimethylamino)-6-[2-(1H-pyrrol-2-yl)ethylamino]-1,3,5-triazin-2-yl]-methylamino]methyl]furan-2-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is MTXRTNALJIRPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N13O/c1-34(2)21-31-20(27-10-7-16-6-5-9-26-16)32-23(33-21)36(4)13-15-12-17(37-14-15)8-11-35(3)22-29-18(24)28-19(25)30-22/h5-6,9,12,14,26H,7-8,10-11,13H2,1-4H3,(H,27,31,32,33)(H4,24,25,28,29,30).
What are the key properties of 2-N-[2-[4-[[[4-(dimethylamino)-6-[2-(1H-pyrrol-2-yl)ethylamino]-1,3,5-triazin-2-yl]-methylamino]methyl]furan-2-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine?
2-N-[2-[4-[[[4-(dimethylamino)-6-[2-(1H-pyrrol-2-yl)ethylamino]-1,3,5-triazin-2-yl]-methylamino]methyl]furan-2-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 507.61 g/mol, XLogP of 1.18, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[4-[[[4-(dimethylamino)-6-[2-(1H-pyrrol-2-yl)ethylamino]-1,3,5-triazin-2-yl]-methylamino]methyl]furan-2-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 146588618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).