5-N-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

C24H29F2N9O3S — CID 146467531

About 5-N-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

5-N-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 146467531) has the molecular formula C24H29F2N9O3S and a molecular weight of 561.62 g/mol. Its IUPAC name is 5-N-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Molecular Properties

• Compound Name: 5-N-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
• PubChem CID: 146467531
• Molecular Formula: C24H29F2N9O3S
• Molecular Weight: 561.62 g/mol
• Exact Mass: 561.21
• IUPAC Name: 5-N-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
• SMILES: CN(CCN1CCN(c2cc(OCC[S@@](C)=O)c(F)cc2F)CC1)c1nc(N)n2nc(-c3ccco3)nc2n1
• InChI: InChI=1S/C24H29F2N9O3S/c1-32(23-29-22(27)35-24(30-23)28-21(31-35)19-4-3-11-37-19)5-6-33-7-9-34(10-8-33)18-15-20(17(26)14-16(18)25)38-12-13-39(2)36/h3-4,11,14-15H,5-10,12-13H2,1-2H3,(H2,27,28,29,30,31)/t39-/m1/s1
• InChIKey: XEVLXXQMQDFPFF-LDLOPFEMSA-N
• XLogP: 1.66
• TPSA: 131.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.62
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?

The IUPAC name of 5-N-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 146467531) is 5-N-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

What is the SMILES notation for 5-N-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?

The canonical SMILES for 5-N-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is CN(CCN1CCN(c2cc(OCC[S@@](C)=O)c(F)cc2F)CC1)c1nc(N)n2nc(-c3ccco3)nc2n1.

What is the InChIKey of 5-N-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?

The InChIKey is XEVLXXQMQDFPFF-LDLOPFEMSA-N. The full InChI is InChI=1S/C24H29F2N9O3S/c1-32(23-29-22(27)35-24(30-23)28-21(31-35)19-4-3-11-37-19)5-6-33-7-9-34(10-8-33)18-15-20(17(26)14-16(18)25)38-12-13-39(2)36/h3-4,11,14-15H,5-10,12-13H2,1-2H3,(H2,27,28,29,30,31)/t39-/m1/s1.

What are the key properties of 5-N-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?

5-N-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 561.62 g/mol, XLogP of 1.66, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 146467531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).