5-amino-3-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one

C26H29FN8O4 — CID 146467761

About 5-amino-3-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one

5-amino-3-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one (PubChem CID 146467761) has the molecular formula C26H29FN8O4 and a molecular weight of 536.57 g/mol. Its IUPAC name is 5-amino-3-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one.

Molecular Properties

• Compound Name: 5-amino-3-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one
• PubChem CID: 146467761
• Molecular Formula: C26H29FN8O4
• Molecular Weight: 536.57 g/mol
• Exact Mass: 536.23
• IUPAC Name: 5-amino-3-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one
• SMILES: Cn1c(=O)n(CCN2CCN(c3cc(OCCO)ccc3F)CC2)c2nc(N)n3nc(-c4ccco4)cc3c21
• InChI: InChI=1S/C26H29FN8O4/c1-31-23-21-16-19(22-3-2-13-39-22)30-35(21)25(28)29-24(23)34(26(31)37)11-8-32-6-9-33(10-7-32)20-15-17(38-14-12-36)4-5-18(20)27/h2-5,13,15-16,36H,6-12,14H2,1H3,(H2,28,29)
• InChIKey: XTXSBRXKNPXHMH-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 132.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.57
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one?

The IUPAC name of 5-amino-3-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one (CID 146467761) is 5-amino-3-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one.

What is the SMILES notation for 5-amino-3-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one?

The canonical SMILES for 5-amino-3-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one is Cn1c(=O)n(CCN2CCN(c3cc(OCCO)ccc3F)CC2)c2nc(N)n3nc(-c4ccco4)cc3c21.

What is the InChIKey of 5-amino-3-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one?

The InChIKey is XTXSBRXKNPXHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O4/c1-31-23-21-16-19(22-3-2-13-39-22)30-35(21)25(28)29-24(23)34(26(31)37)11-8-32-6-9-33(10-7-32)20-15-17(38-14-12-36)4-5-18(20)27/h2-5,13,15-16,36H,6-12,14H2,1H3,(H2,28,29).

What are the key properties of 5-amino-3-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one?

5-amino-3-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one has a molecular weight of 536.57 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one is sourced from PubChem (CID 146467761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).