10-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

C27H31FN10O3 — CID 146468269

About 10-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

10-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 146468269) has the molecular formula C27H31FN10O3 and a molecular weight of 562.61 g/mol. Its IUPAC name is 10-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

Molecular Properties

• Compound Name: 10-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
• PubChem CID: 146468269
• Molecular Formula: C27H31FN10O3
• Molecular Weight: 562.61 g/mol
• Exact Mass: 562.26
• IUPAC Name: 10-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
• SMILES: Nc1nc2c(cnn2CCN2CCN(c3ccc(OCC4COCCN4)cc3F)CC2)c2nc(-c3ccco3)nn12
• InChI: InChI=1S/C27H31FN10O3/c28-21-14-19(41-17-18-16-39-13-5-30-18)3-4-22(21)36-9-6-35(7-10-36)8-11-37-25-20(15-31-37)26-32-24(23-2-1-12-40-23)34-38(26)27(29)33-25/h1-4,12,14-15,18,30H,5-11,13,16-17H2,(H2,29,33)
• InChIKey: GZIXXCUTFQYHCE-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 137.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.61
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

The IUPAC name of 10-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 146468269) is 10-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

What is the SMILES notation for 10-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

The canonical SMILES for 10-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is Nc1nc2c(cnn2CCN2CCN(c3ccc(OCC4COCCN4)cc3F)CC2)c2nc(-c3ccco3)nn12.

What is the InChIKey of 10-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

The InChIKey is GZIXXCUTFQYHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN10O3/c28-21-14-19(41-17-18-16-39-13-5-30-18)3-4-22(21)36-9-6-35(7-10-36)8-11-37-25-20(15-31-37)26-32-24(23-2-1-12-40-23)34-38(26)27(29)33-25/h1-4,12,14-15,18,30H,5-11,13,16-17H2,(H2,29,33).

What are the key properties of 10-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

10-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine has a molecular weight of 562.61 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is sourced from PubChem (CID 146468269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).