10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-thiophen-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

C22H21F2N9S — CID 21363911

IUPAC10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-thiophen-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESNc1nc2c(cnn2CCN2CCN(c3ccc(F)cc3F)CC2)c2nc(-c3cccs3)nn12
InChIInChI=1S/C22H21F2N9S/c23-14-3-4-17(16(24)12-14)31-8-5-30(6-9-31)7-10-32-20-15(13-26-32)21-27-19(18-2-1-11-34-18)29-33(21)22(25)28-20/h1-4,11-13H,5-10H2,(H2,25,28)
InChIKeyRNEDIZMTUPQJJG-UHFFFAOYSA-N
MW481.54 g/mol
LogP2.89
Rot. Bonds5

About 10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-thiophen-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-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-thiophen-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 21363911) has the molecular formula C22H21F2N9S and a molecular weight of 481.54 g/mol. Its IUPAC name is 10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-thiophen-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 Name10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-thiophen-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 CID21363911
Molecular FormulaC22H21F2N9S
Molecular Weight481.54 g/mol
Exact Mass481.16
IUPAC Name10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-thiophen-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESNc1nc2c(cnn2CCN2CCN(c3ccc(F)cc3F)CC2)c2nc(-c3cccs3)nn12
InChIInChI=1S/C22H21F2N9S/c23-14-3-4-17(16(24)12-14)31-8-5-30(6-9-31)7-10-32-20-15(13-26-32)21-27-19(18-2-1-11-34-18)29-33(21)22(25)28-20/h1-4,11-13H,5-10H2,(H2,25,28)
InChIKeyRNEDIZMTUPQJJG-UHFFFAOYSA-N
XLogP2.89
TPSA93.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-thiophen-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-thiophen-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-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-thiophen-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 21363911) is 10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-thiophen-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-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-thiophen-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-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-thiophen-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(F)cc3F)CC2)c2nc(-c3cccs3)nn12.
What is the InChIKey of 10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-thiophen-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 RNEDIZMTUPQJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N9S/c23-14-3-4-17(16(24)12-14)31-8-5-30(6-9-31)7-10-32-20-15(13-26-32)21-27-19(18-2-1-11-34-18)29-33(21)22(25)28-20/h1-4,11-13H,5-10H2,(H2,25,28).
What are the key properties of 10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-thiophen-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-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-thiophen-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 481.54 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-thiophen-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 21363911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).