4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide

C29H35FN10O2 — CID 146467342

About 4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide

4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide (PubChem CID 146467342) has the molecular formula C29H35FN10O2 and a molecular weight of 574.67 g/mol. Its IUPAC name is 4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide
• PubChem CID: 146467342
• Molecular Formula: C29H35FN10O2
• Molecular Weight: 574.67 g/mol
• Exact Mass: 574.29
• IUPAC Name: 4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide
• SMILES: CN(C)CCN(C)C(=O)c1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)c1
• InChI: InChI=1S/C29H35FN10O2/c1-35(2)8-9-36(3)28(41)20-6-7-23(21(30)17-20)38-13-10-37(11-14-38)12-15-39-19-32-26-24-18-22(25-5-4-16-42-25)34-40(24)29(31)33-27(26)39/h4-7,16-19H,8-15H2,1-3H3,(H2,31,33)
• InChIKey: ZMVNHUIVXUMMMC-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 117.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.67
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide?

The IUPAC name of 4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide (CID 146467342) is 4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide.

What is the SMILES notation for 4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide?

The canonical SMILES for 4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide is CN(C)CCN(C)C(=O)c1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)c1.

What is the InChIKey of 4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide?

The InChIKey is ZMVNHUIVXUMMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN10O2/c1-35(2)8-9-36(3)28(41)20-6-7-23(21(30)17-20)38-13-10-37(11-14-38)12-15-39-19-32-26-24-18-22(25-5-4-16-42-25)34-40(24)29(31)33-27(26)39/h4-7,16-19H,8-15H2,1-3H3,(H2,31,33).

What are the key properties of 4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide?

4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide has a molecular weight of 574.67 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide is sourced from PubChem (CID 146467342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).