5-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)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

C27H30FN9O2 — CID 146467316

IUPAC5-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)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(OC4CCNC4)cc3F)CC2)c2cc(-c3ccco3)nn12
InChIInChI=1S/C27H30FN9O2/c28-21-14-18(39-19-5-6-30-16-19)3-4-23(21)35-10-7-34(8-11-35)9-12-36-26-20(17-31-36)24-15-22(25-2-1-13-38-25)33-37(24)27(29)32-26/h1-4,13-15,17,19,30H,5-12,16H2,(H2,29,32)
InChIKeyPRJIPQRZGULQDO-UHFFFAOYSA-N
MW531.60 g/mol
LogP2.62
Rot. Bonds7

About 5-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)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-pyrrolidin-3-yloxyphenyl)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 146467316) has the molecular formula C27H30FN9O2 and a molecular weight of 531.60 g/mol. Its IUPAC name is 5-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)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-pyrrolidin-3-yloxyphenyl)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 CID146467316
Molecular FormulaC27H30FN9O2
Molecular Weight531.60 g/mol
Exact Mass531.25
IUPAC Name5-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)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(OC4CCNC4)cc3F)CC2)c2cc(-c3ccco3)nn12
InChIInChI=1S/C27H30FN9O2/c28-21-14-18(39-19-5-6-30-16-19)3-4-23(21)35-10-7-34(8-11-35)9-12-36-26-20(17-31-36)24-15-22(25-2-1-13-38-25)33-37(24)27(29)32-26/h1-4,13-15,17,19,30H,5-12,16H2,(H2,29,32)
InChIKeyPRJIPQRZGULQDO-UHFFFAOYSA-N
XLogP2.62
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)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-pyrrolidin-3-yloxyphenyl)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 146467316) is 5-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)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-pyrrolidin-3-yloxyphenyl)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-pyrrolidin-3-yloxyphenyl)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(OC4CCNC4)cc3F)CC2)c2cc(-c3ccco3)nn12.
What is the InChIKey of 5-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)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 PRJIPQRZGULQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN9O2/c28-21-14-18(39-19-5-6-30-16-19)3-4-23(21)35-10-7-34(8-11-35)9-12-36-26-20(17-31-36)24-15-22(25-2-1-13-38-25)33-37(24)27(29)32-26/h1-4,13-15,17,19,30H,5-12,16H2,(H2,29,32).
What are the key properties of 5-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)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-pyrrolidin-3-yloxyphenyl)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 531.60 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)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 146467316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).