10-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(2,2,2-trifluoroacetic acid)

C17H18F6N4O5S — CID 57327026

IUPAC10-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(2,2,2-trifluoroacetic acid)
SMILESNc1nc(N2CCOCC2)nc2sc3c(c12)CCC3.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16N4OS.2C2HF3O2/c14-11-10-8-2-1-3-9(8)19-12(10)16-13(15-11)17-4-6-18-7-5-17;2*3-2(4,5)1(6)7/h1-7H2,(H2,14,15,16);2*(H,6,7)
InChIKeyQRKULRMFLMDVOS-UHFFFAOYSA-N
MW504.41 g/mol
LogP2.87
Rot. Bonds1

About 10-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(2,2,2-trifluoroacetic acid)

10-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 57327026) has the molecular formula C17H18F6N4O5S and a molecular weight of 504.41 g/mol. Its IUPAC name is 10-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name10-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID57327026
Molecular FormulaC17H18F6N4O5S
Molecular Weight504.41 g/mol
Exact Mass504.09
IUPAC Name10-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(2,2,2-trifluoroacetic acid)
SMILESNc1nc(N2CCOCC2)nc2sc3c(c12)CCC3.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16N4OS.2C2HF3O2/c14-11-10-8-2-1-3-9(8)19-12(10)16-13(15-11)17-4-6-18-7-5-17;2*3-2(4,5)1(6)7/h1-7H2,(H2,14,15,16);2*(H,6,7)
InChIKeyQRKULRMFLMDVOS-UHFFFAOYSA-N
XLogP2.87
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 10-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

1-[4-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)piperazin-1-yl]ethanone
CID 70536686
5,6-dimethyl-2-morpholin-4-ylthieno[2,3-d]pyrimidin-4-amine
CID 14639124
4-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)morpholine
CID 755725
4-[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]morpholine
CID 2686442
10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 13289819
4-(4-morpholin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)aniline
CID 155807823
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701352
2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide
CID 6980383
4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155964591
1-[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperidin-3-ol
CID 42992661
[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine
CID 16773878
4-[4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]benzamide
CID 86969672

Frequently Asked Questions

What is the IUPAC name of 10-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 10-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(2,2,2-trifluoroacetic acid) (CID 57327026) is 10-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 10-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 10-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(2,2,2-trifluoroacetic acid) is Nc1nc(N2CCOCC2)nc2sc3c(c12)CCC3.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 10-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QRKULRMFLMDVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS.2C2HF3O2/c14-11-10-8-2-1-3-9(8)19-12(10)16-13(15-11)17-4-6-18-7-5-17;2*3-2(4,5)1(6)7/h1-7H2,(H2,14,15,16);2*(H,6,7).
What are the key properties of 10-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(2,2,2-trifluoroacetic acid)?
10-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 504.41 g/mol, XLogP of 2.87, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 57327026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).