5-[7-[[bis[(5-chlorofuran-2-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C27H29Cl2N9O3 — CID 69296713

IUPAC5-[7-[[bis[(5-chlorofuran-2-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESNc1nc(N2CCN3CC(CN(Cc4ccc(Cl)o4)Cc4ccc(Cl)o4)CCC3C2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C27H29Cl2N9O3/c28-22-7-5-19(40-22)15-35(16-20-6-8-23(29)41-20)12-17-3-4-18-14-37(10-9-36(18)13-17)26-32-25(30)38-27(33-26)31-24(34-38)21-2-1-11-39-21/h1-2,5-8,11,17-18H,3-4,9-10,12-16H2,(H2,30,31,32,33,34)
InChIKeyCECJSHYLIOYGHS-UHFFFAOYSA-N
MW598.50 g/mol
LogP4.46
Rot. Bonds8

About 5-[7-[[bis[(5-chlorofuran-2-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

5-[7-[[bis[(5-chlorofuran-2-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 69296713) has the molecular formula C27H29Cl2N9O3 and a molecular weight of 598.50 g/mol. Its IUPAC name is 5-[7-[[bis[(5-chlorofuran-2-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name5-[7-[[bis[(5-chlorofuran-2-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID69296713
Molecular FormulaC27H29Cl2N9O3
Molecular Weight598.50 g/mol
Exact Mass597.18
IUPAC Name5-[7-[[bis[(5-chlorofuran-2-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESNc1nc(N2CCN3CC(CN(Cc4ccc(Cl)o4)Cc4ccc(Cl)o4)CCC3C2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C27H29Cl2N9O3/c28-22-7-5-19(40-22)15-35(16-20-6-8-23(29)41-20)12-17-3-4-18-14-37(10-9-36(18)13-17)26-32-25(30)38-27(33-26)31-24(34-38)21-2-1-11-39-21/h1-2,5-8,11,17-18H,3-4,9-10,12-16H2,(H2,30,31,32,33,34)
InChIKeyCECJSHYLIOYGHS-UHFFFAOYSA-N
XLogP4.46
TPSA131.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 5-[7-[[bis[(5-chlorofuran-2-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[[bis[(5-chlorofuran-2-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 5-[7-[[bis[(5-chlorofuran-2-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 69296713) is 5-[7-[[bis[(5-chlorofuran-2-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 5-[7-[[bis[(5-chlorofuran-2-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 5-[7-[[bis[(5-chlorofuran-2-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is Nc1nc(N2CCN3CC(CN(Cc4ccc(Cl)o4)Cc4ccc(Cl)o4)CCC3C2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 5-[7-[[bis[(5-chlorofuran-2-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is CECJSHYLIOYGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N9O3/c28-22-7-5-19(40-22)15-35(16-20-6-8-23(29)41-20)12-17-3-4-18-14-37(10-9-36(18)13-17)26-32-25(30)38-27(33-26)31-24(34-38)21-2-1-11-39-21/h1-2,5-8,11,17-18H,3-4,9-10,12-16H2,(H2,30,31,32,33,34).
What are the key properties of 5-[7-[[bis[(5-chlorofuran-2-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
5-[7-[[bis[(5-chlorofuran-2-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 598.50 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[[bis[(5-chlorofuran-2-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 69296713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).