5-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine

C28H32FN9O3 — CID 146467603

IUPAC5-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine
SMILESNc1nc2c(cnn2CCN2CCN(c3ccc(OCC4COCCN4)cc3F)CC2)c2cc(-c3ccco3)nn12
InChIInChI=1S/C28H32FN9O3/c29-22-14-20(41-18-19-17-39-13-5-31-19)3-4-24(22)36-9-6-35(7-10-36)8-11-37-27-21(16-32-37)25-15-23(26-2-1-12-40-26)34-38(25)28(30)33-27/h1-4,12,14-16,19,31H,5-11,13,17-18H2,(H2,30,33)
InChIKeyKLNFEPNWCGDVKV-UHFFFAOYSA-N
MW561.62 g/mol
LogP2.25
Rot. Bonds8

About 5-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine

5-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine (PubChem CID 146467603) has the molecular formula C28H32FN9O3 and a molecular weight of 561.62 g/mol. Its IUPAC name is 5-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine.

Molecular Properties

Compound Name5-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine
PubChem CID146467603
Molecular FormulaC28H32FN9O3
Molecular Weight561.62 g/mol
Exact Mass561.26
IUPAC Name5-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine
SMILESNc1nc2c(cnn2CCN2CCN(c3ccc(OCC4COCCN4)cc3F)CC2)c2cc(-c3ccco3)nn12
InChIInChI=1S/C28H32FN9O3/c29-22-14-20(41-18-19-17-39-13-5-31-19)3-4-24(22)36-9-6-35(7-10-36)8-11-37-27-21(16-32-37)25-15-23(26-2-1-12-40-26)34-38(25)28(30)33-27/h1-4,12,14-16,19,31H,5-11,13,17-18H2,(H2,30,33)
InChIKeyKLNFEPNWCGDVKV-UHFFFAOYSA-N
XLogP2.25
TPSA124.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.62
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine?
The IUPAC name of 5-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine (CID 146467603) is 5-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine.
What is the SMILES notation for 5-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine?
The canonical SMILES for 5-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine is Nc1nc2c(cnn2CCN2CCN(c3ccc(OCC4COCCN4)cc3F)CC2)c2cc(-c3ccco3)nn12.
What is the InChIKey of 5-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine?
The InChIKey is KLNFEPNWCGDVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN9O3/c29-22-14-20(41-18-19-17-39-13-5-31-19)3-4-24(22)36-9-6-35(7-10-36)8-11-37-27-21(16-32-37)25-15-23(26-2-1-12-40-26)34-38(25)28(30)33-27/h1-4,12,14-16,19,31H,5-11,13,17-18H2,(H2,30,33).
What are the key properties of 5-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine?
5-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine has a molecular weight of 561.62 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine is sourced from PubChem (CID 146467603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).