5-amino-3-[2-[4-[2,4-difluoro-5-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one

C28H32F2N10O4 — CID 146468230

About 5-amino-3-[2-[4-[2,4-difluoro-5-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one

5-amino-3-[2-[4-[2,4-difluoro-5-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one (PubChem CID 146468230) has the molecular formula C28H32F2N10O4 and a molecular weight of 610.63 g/mol. Its IUPAC name is 5-amino-3-[2-[4-[2,4-difluoro-5-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one.

Molecular Properties

• Compound Name: 5-amino-3-[2-[4-[2,4-difluoro-5-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
• PubChem CID: 146468230
• Molecular Formula: C28H32F2N10O4
• Molecular Weight: 610.63 g/mol
• Exact Mass: 610.26
• IUPAC Name: 5-amino-3-[2-[4-[2,4-difluoro-5-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
• SMILES: Cn1c(=O)n(CCN2CCN(c3cc(OCC4COCCN4)c(F)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
• InChI: InChI=1S/C28H32F2N10O4/c1-36-23-25(34-27(31)40-26(23)33-24(35-40)21-3-2-11-43-21)39(28(36)41)10-7-37-5-8-38(9-6-37)20-14-22(19(30)13-18(20)29)44-16-17-15-42-12-4-32-17/h2-3,11,13-14,17,32H,4-10,12,15-16H2,1H3,(H2,31,34)
• InChIKey: DWQODUVZZBJGBZ-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 146.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.63
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-[4-[2,4-difluoro-5-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?

The IUPAC name of 5-amino-3-[2-[4-[2,4-difluoro-5-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one (CID 146468230) is 5-amino-3-[2-[4-[2,4-difluoro-5-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one.

What is the SMILES notation for 5-amino-3-[2-[4-[2,4-difluoro-5-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?

The canonical SMILES for 5-amino-3-[2-[4-[2,4-difluoro-5-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one is Cn1c(=O)n(CCN2CCN(c3cc(OCC4COCCN4)c(F)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21.

What is the InChIKey of 5-amino-3-[2-[4-[2,4-difluoro-5-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?

The InChIKey is DWQODUVZZBJGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N10O4/c1-36-23-25(34-27(31)40-26(23)33-24(35-40)21-3-2-11-43-21)39(28(36)41)10-7-37-5-8-38(9-6-37)20-14-22(19(30)13-18(20)29)44-16-17-15-42-12-4-32-17/h2-3,11,13-14,17,32H,4-10,12,15-16H2,1H3,(H2,31,34).

What are the key properties of 5-amino-3-[2-[4-[2,4-difluoro-5-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?

5-amino-3-[2-[4-[2,4-difluoro-5-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one has a molecular weight of 610.63 g/mol, XLogP of 1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[2-[4-[2,4-difluoro-5-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one is sourced from PubChem (CID 146468230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).