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

C28H32F2N10O2 — CID 146468582

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

5-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2,4-difluorobenzamide (PubChem CID 146468582) has the molecular formula C28H32F2N10O2 and a molecular weight of 578.63 g/mol. Its IUPAC name is 5-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2,4-difluorobenzamide.

Molecular Properties

• Compound Name: 5-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2,4-difluorobenzamide
• PubChem CID: 146468582
• Molecular Formula: C28H32F2N10O2
• Molecular Weight: 578.63 g/mol
• Exact Mass: 578.27
• IUPAC Name: 5-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2,4-difluorobenzamide
• SMILES: CN(C)CCNC(=O)c1cc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)cc1F
• InChI: InChI=1S/C28H32F2N10O2/c1-36(2)6-5-32-27(41)18-14-22(20(30)15-19(18)29)38-10-7-37(8-11-38)9-12-39-17-33-25-23-16-21(24-4-3-13-42-24)35-40(23)28(31)34-26(25)39/h3-4,13-17H,5-12H2,1-2H3,(H2,31,34)(H,32,41)
• InChIKey: TUDVRTWFLSABKI-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.63
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 5-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2,4-difluorobenzamide (CID 146468582) is 5-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2,4-difluorobenzamide.

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

The canonical SMILES for 5-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2,4-difluorobenzamide is CN(C)CCNC(=O)c1cc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)cc1F.

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

The InChIKey is TUDVRTWFLSABKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N10O2/c1-36(2)6-5-32-27(41)18-14-22(20(30)15-19(18)29)38-10-7-37(8-11-38)9-12-39-17-33-25-23-16-21(24-4-3-13-42-24)35-40(23)28(31)34-26(25)39/h3-4,13-17H,5-12H2,1-2H3,(H2,31,34)(H,32,41).

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

5-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2,4-difluorobenzamide has a molecular weight of 578.63 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2,4-difluorobenzamide is sourced from PubChem (CID 146468582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).