2-fluoro-6-[4-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]benzonitrile

C21H20FN5S — CID 55680686

IUPAC2-fluoro-6-[4-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]benzonitrile
SMILESCc1nc(N2CCN(c3cccc(F)c3C#N)CC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C21H20FN5S/c1-13-24-20(19-14-4-2-7-18(14)28-21(19)25-13)27-10-8-26(9-11-27)17-6-3-5-16(22)15(17)12-23/h3,5-6H,2,4,7-11H2,1H3
InChIKeyBPYKLWKYODUEBP-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.83
Rot. Bonds2

About 2-fluoro-6-[4-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]benzonitrile

2-fluoro-6-[4-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]benzonitrile (PubChem CID 55680686) has the molecular formula C21H20FN5S and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-fluoro-6-[4-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]benzonitrile
PubChem CID55680686
Molecular FormulaC21H20FN5S
Molecular Weight393.49 g/mol
Exact Mass393.14
IUPAC Name2-fluoro-6-[4-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]benzonitrile
SMILESCc1nc(N2CCN(c3cccc(F)c3C#N)CC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C21H20FN5S/c1-13-24-20(19-14-4-2-7-18(14)28-21(19)25-13)27-10-8-26(9-11-27)17-6-3-5-16(22)15(17)12-23/h3,5-6H,2,4,7-11H2,1H3
InChIKeyBPYKLWKYODUEBP-UHFFFAOYSA-N
XLogP3.83
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-fluoro-6-[4-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]benzonitrile with MolForge

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Related Compounds

1-Methyl-4-{2-methyl-6-phenylthieno[2,3-D]pyrimidin-4-YL}piperazine
CID 2086721
4-(4-phenylpiperazin-1-yl)-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine
CID 877800
CID 9339282
CID 9339282
6-(4-Amino-6-benzyl-thieno[2,3-d]pyrimidin-2-yl)-pyridine-2-carbonitrile
CID 45274224
4-(4-Ethyl-1-piperazinyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidine
CID 853235
1-Ethyl-4-{2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl}piperazine
CID 853261
5-Methyl-2-phenyl-4-(1-pyrrolidinyl)thieno[2,3-d]pyrimidine-6-carbonitrile
CID 873908
5-(4-Methylphenyl)-4-(4-phenyl-1-piperazinyl)thieno[2,3-d]pyrimidine
CID 1186225
5-(Thiophen-2-yl)-4-(4-(o-tolyl)piperazin-1-yl)thieno[2,3-d]pyrimidine
CID 1854956
5,6-Dimethyl-4-(4-methylpiperazin-1-yl)-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine
CID 2553460
4-(4-Benzylpiperazin-1-yl)-5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidine
CID 3686096
5,6-Dimethyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 1039211

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]benzonitrile (CID 55680686) is 2-fluoro-6-[4-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]benzonitrile is Cc1nc(N2CCN(c3cccc(F)c3C#N)CC2)c2c3c(sc2n1)CCC3.
What is the InChIKey of 2-fluoro-6-[4-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]benzonitrile?
The InChIKey is BPYKLWKYODUEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5S/c1-13-24-20(19-14-4-2-7-18(14)28-21(19)25-13)27-10-8-26(9-11-27)17-6-3-5-16(22)15(17)12-23/h3,5-6H,2,4,7-11H2,1H3.
What are the key properties of 2-fluoro-6-[4-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]benzonitrile?
2-fluoro-6-[4-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]benzonitrile has a molecular weight of 393.49 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 55680686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).