5-[2-[4-[2-fluoro-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]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

C27H29F2N9O2 — CID 146467770

IUPAC5-[2-[4-[2-fluoro-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]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(O[C@H]4CNC[C@@H]4F)cc3F)CC2)c2cc(-c3ccco3)nn12
InChIInChI=1S/C27H29F2N9O2/c28-19-12-17(40-25-16-31-15-20(25)29)3-4-22(19)36-8-5-35(6-9-36)7-10-37-26-18(14-32-37)23-13-21(24-2-1-11-39-24)34-38(23)27(30)33-26/h1-4,11-14,20,25,31H,5-10,15-16H2,(H2,30,33)/t20-,25-/m0/s1
InChIKeyQNSILLCQMBHTBN-CPJSRVTESA-N
MW549.59 g/mol
LogP2.57
Rot. Bonds7

About 5-[2-[4-[2-fluoro-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]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-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]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 146467770) has the molecular formula C27H29F2N9O2 and a molecular weight of 549.59 g/mol. Its IUPAC name is 5-[2-[4-[2-fluoro-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]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-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]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 CID146467770
Molecular FormulaC27H29F2N9O2
Molecular Weight549.59 g/mol
Exact Mass549.24
IUPAC Name5-[2-[4-[2-fluoro-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]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(O[C@H]4CNC[C@@H]4F)cc3F)CC2)c2cc(-c3ccco3)nn12
InChIInChI=1S/C27H29F2N9O2/c28-19-12-17(40-25-16-31-15-20(25)29)3-4-22(19)36-8-5-35(6-9-36)7-10-37-26-18(14-32-37)23-13-21(24-2-1-11-39-24)34-38(23)27(30)33-26/h1-4,11-14,20,25,31H,5-10,15-16H2,(H2,30,33)/t20-,25-/m0/s1
InChIKeyQNSILLCQMBHTBN-CPJSRVTESA-N
XLogP2.57
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 52.57
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-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-fluoro-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]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-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]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 146467770) is 5-[2-[4-[2-fluoro-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]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-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]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-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]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(O[C@H]4CNC[C@@H]4F)cc3F)CC2)c2cc(-c3ccco3)nn12.
What is the InChIKey of 5-[2-[4-[2-fluoro-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]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 QNSILLCQMBHTBN-CPJSRVTESA-N. The full InChI is InChI=1S/C27H29F2N9O2/c28-19-12-17(40-25-16-31-15-20(25)29)3-4-22(19)36-8-5-35(6-9-36)7-10-37-26-18(14-32-37)23-13-21(24-2-1-11-39-24)34-38(23)27(30)33-26/h1-4,11-14,20,25,31H,5-10,15-16H2,(H2,30,33)/t20-,25-/m0/s1.
What are the key properties of 5-[2-[4-[2-fluoro-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]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-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]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 549.59 g/mol, XLogP of 2.57, 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-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]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 146467770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).