4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxopyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide

C29H35FN10O3 — CID 146467754

About 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxopyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide

4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxopyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide (PubChem CID 146467754) has the molecular formula C29H35FN10O3 and a molecular weight of 590.66 g/mol. Its IUPAC name is 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxopyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxopyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide
• PubChem CID: 146467754
• Molecular Formula: C29H35FN10O3
• Molecular Weight: 590.66 g/mol
• Exact Mass: 590.29
• IUPAC Name: 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxopyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide
• SMILES: CNCCN(C)C(=O)c1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)c1
• InChI: InChI=1S/C29H35FN10O3/c1-32-8-9-35(2)27(41)19-6-7-22(20(30)17-19)38-13-10-37(11-14-38)12-15-39-26-25(36(3)29(39)42)23-18-21(24-5-4-16-43-24)34-40(23)28(31)33-26/h4-7,16-18,32H,8-15H2,1-3H3,(H2,31,33)
• InChIKey: WQCJPELZKCOKDY-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 135.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.66
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxopyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide (CID 146467754) is 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxopyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide.

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

The canonical SMILES for 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxopyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide is CNCCN(C)C(=O)c1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)c1.

What is the InChIKey of 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxopyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide?

The InChIKey is WQCJPELZKCOKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN10O3/c1-32-8-9-35(2)27(41)19-6-7-22(20(30)17-19)38-13-10-37(11-14-38)12-15-39-26-25(36(3)29(39)42)23-18-21(24-5-4-16-43-24)34-40(23)28(31)33-26/h4-7,16-18,32H,8-15H2,1-3H3,(H2,31,33).

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

4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxopyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide has a molecular weight of 590.66 g/mol, XLogP of 1.48, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxopyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide is sourced from PubChem (CID 146467754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).