2-[5-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]-N-(2-morpholin-4-ylethyl)acetamide

C31H36F2N10O4 — CID 146467918

About 2-[5-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]-N-(2-morpholin-4-ylethyl)acetamide

2-[5-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 146467918) has the molecular formula C31H36F2N10O4 and a molecular weight of 650.69 g/mol. Its IUPAC name is 2-[5-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]-N-(2-morpholin-4-ylethyl)acetamide
• PubChem CID: 146467918
• Molecular Formula: C31H36F2N10O4
• Molecular Weight: 650.69 g/mol
• Exact Mass: 650.29
• IUPAC Name: 2-[5-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]-N-(2-morpholin-4-ylethyl)acetamide
• SMILES: Nc1nc2c(cnn2CCN2CCN(c3cc(OCC(=O)NCCN4CCOCC4)c(F)cc3F)CC2)c2cc(-c3ccco3)nn12
• InChI: InChI=1S/C31H36F2N10O4/c32-22-16-23(33)28(47-20-29(44)35-3-4-39-11-14-45-15-12-39)18-26(22)41-8-5-40(6-9-41)7-10-42-30-21(19-36-42)25-17-24(27-2-1-13-46-27)38-43(25)31(34)37-30/h1-2,13,16-19H,3-12,14-15,20H2,(H2,34,37)(H,35,44)
• InChIKey: LMHISEJNMOUEQN-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 144.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.69
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]-N-(2-morpholin-4-ylethyl)acetamide?

The IUPAC name of 2-[5-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]-N-(2-morpholin-4-ylethyl)acetamide (CID 146467918) is 2-[5-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]-N-(2-morpholin-4-ylethyl)acetamide.

What is the SMILES notation for 2-[5-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]-N-(2-morpholin-4-ylethyl)acetamide?

The canonical SMILES for 2-[5-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]-N-(2-morpholin-4-ylethyl)acetamide is Nc1nc2c(cnn2CCN2CCN(c3cc(OCC(=O)NCCN4CCOCC4)c(F)cc3F)CC2)c2cc(-c3ccco3)nn12.

What is the InChIKey of 2-[5-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]-N-(2-morpholin-4-ylethyl)acetamide?

The InChIKey is LMHISEJNMOUEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N10O4/c32-22-16-23(33)28(47-20-29(44)35-3-4-39-11-14-45-15-12-39)18-26(22)41-8-5-40(6-9-41)7-10-42-30-21(19-36-42)25-17-24(27-2-1-13-46-27)38-43(25)31(34)37-30/h1-2,13,16-19H,3-12,14-15,20H2,(H2,34,37)(H,35,44).

What are the key properties of 2-[5-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]-N-(2-morpholin-4-ylethyl)acetamide?

2-[5-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 650.69 g/mol, XLogP of 1.85, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 146467918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).