5-[2-[4-[2,4-difluoro-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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

C27H27F2N11O2 — CID 146467564

IUPAC5-[2-[4-[2,4-difluoro-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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
SMILESCn1cnc(COc2cc(N3CCN(CCn4ncc5c4nc(N)n4nc(-c6ccco6)cc54)CC3)c(F)cc2F)n1
InChIInChI=1S/C27H27F2N11O2/c1-36-16-31-25(35-36)15-42-24-13-22(18(28)11-19(24)29)38-7-4-37(5-8-38)6-9-39-26-17(14-32-39)21-12-20(23-3-2-10-41-23)34-40(21)27(30)33-26/h2-3,10-14,16H,4-9,15H2,1H3,(H2,30,33)
InChIKeyXBAOPVRNNJACIQ-UHFFFAOYSA-N
MW575.58 g/mol
LogP2.73
Rot. Bonds8

About 5-[2-[4-[2,4-difluoro-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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-[2,4-difluoro-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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 146467564) has the molecular formula C27H27F2N11O2 and a molecular weight of 575.58 g/mol. Its IUPAC name is 5-[2-[4-[2,4-difluoro-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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-[2,4-difluoro-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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 CID146467564
Molecular FormulaC27H27F2N11O2
Molecular Weight575.58 g/mol
Exact Mass575.23
IUPAC Name5-[2-[4-[2,4-difluoro-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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
SMILESCn1cnc(COc2cc(N3CCN(CCn4ncc5c4nc(N)n4nc(-c6ccco6)cc54)CC3)c(F)cc2F)n1
InChIInChI=1S/C27H27F2N11O2/c1-36-16-31-25(35-36)15-42-24-13-22(18(28)11-19(24)29)38-7-4-37(5-8-38)6-9-39-26-17(14-32-39)21-12-20(23-3-2-10-41-23)34-40(21)27(30)33-26/h2-3,10-14,16H,4-9,15H2,1H3,(H2,30,33)
InChIKeyXBAOPVRNNJACIQ-UHFFFAOYSA-N
XLogP2.73
TPSA133.59 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.58
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 5-[2-[4-[2,4-difluoro-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2,4-difluoro-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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-[2,4-difluoro-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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 146467564) is 5-[2-[4-[2,4-difluoro-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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-[2,4-difluoro-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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-[2,4-difluoro-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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 Cn1cnc(COc2cc(N3CCN(CCn4ncc5c4nc(N)n4nc(-c6ccco6)cc54)CC3)c(F)cc2F)n1.
What is the InChIKey of 5-[2-[4-[2,4-difluoro-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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 XBAOPVRNNJACIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N11O2/c1-36-16-31-25(35-36)15-42-24-13-22(18(28)11-19(24)29)38-7-4-37(5-8-38)6-9-39-26-17(14-32-39)21-12-20(23-3-2-10-41-23)34-40(21)27(30)33-26/h2-3,10-14,16H,4-9,15H2,1H3,(H2,30,33).
What are the key properties of 5-[2-[4-[2,4-difluoro-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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-[2,4-difluoro-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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 575.58 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2,4-difluoro-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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 146467564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).