5-(1,3-benzothiazol-2-yl)-6-chloro-4-N-(2-methoxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-6-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine

C23H26ClN5O3S — CID 91452344

IUPAC5-(1,3-benzothiazol-2-yl)-6-chloro-4-N-(2-methoxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-6-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine
SMILESCOC1C2CCC3(Nc4nc(N(C)C)nc(Cl)c4-c4nc5ccccc5s4)OC(C)(C)OC213
InChIInChI=1S/C23H26ClN5O3S/c1-21(2)31-22(11-10-12-16(30-5)23(12,22)32-21)28-18-15(17(24)26-20(27-18)29(3)4)19-25-13-8-6-7-9-14(13)33-19/h6-9,12,16H,10-11H2,1-5H3,(H,26,27,28)
InChIKeyDMBIQYLRCYEAGC-UHFFFAOYSA-N
MW488.01 g/mol
LogP4.54
Rot. Bonds5

About 5-(1,3-benzothiazol-2-yl)-6-chloro-4-N-(2-methoxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-6-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine

5-(1,3-benzothiazol-2-yl)-6-chloro-4-N-(2-methoxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-6-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine (PubChem CID 91452344) has the molecular formula C23H26ClN5O3S and a molecular weight of 488.01 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-6-chloro-4-N-(2-methoxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-6-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-6-chloro-4-N-(2-methoxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-6-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine
PubChem CID91452344
Molecular FormulaC23H26ClN5O3S
Molecular Weight488.01 g/mol
Exact Mass487.14
IUPAC Name5-(1,3-benzothiazol-2-yl)-6-chloro-4-N-(2-methoxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-6-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine
SMILESCOC1C2CCC3(Nc4nc(N(C)C)nc(Cl)c4-c4nc5ccccc5s4)OC(C)(C)OC213
InChIInChI=1S/C23H26ClN5O3S/c1-21(2)31-22(11-10-12-16(30-5)23(12,22)32-21)28-18-15(17(24)26-20(27-18)29(3)4)19-25-13-8-6-7-9-14(13)33-19/h6-9,12,16H,10-11H2,1-5H3,(H,26,27,28)
InChIKeyDMBIQYLRCYEAGC-UHFFFAOYSA-N
XLogP4.54
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-(1,3-benzothiazol-2-yl)-6-chloro-4-N-(2-methoxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-6-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine with MolForge

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Related Compounds

[(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-cyclopropyl-2-(dimethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 143946063
[3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol
CID 143946708
5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-spiro[7,9-dioxatricyclo[4.3.0.01,3]nonane-8,1'-cyclohexane]-6-yl-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
CID 90965275
[4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(diethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 91361258
2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-1,2-dimethylbicyclo[3.1.0]hexan-6-ol
CID 91179176
4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methoxyethylamino)pyrimidin-4-yl]amino]-2-ethylbutan-1-ol
CID 143945834
[(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol
CID 89101107
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methoxyethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570425
[(1R,3S)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol
CID 89101069
[(1S,2S,3R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-phenylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 70643968
[3-[[2-(dimethylamino)-5-(6-ethoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 90718076
[(1S,2S,3R)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-propoxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 88872409

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-6-chloro-4-N-(2-methoxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-6-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-6-chloro-4-N-(2-methoxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-6-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine (CID 91452344) is 5-(1,3-benzothiazol-2-yl)-6-chloro-4-N-(2-methoxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-6-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-6-chloro-4-N-(2-methoxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-6-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-6-chloro-4-N-(2-methoxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-6-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine is COC1C2CCC3(Nc4nc(N(C)C)nc(Cl)c4-c4nc5ccccc5s4)OC(C)(C)OC213.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-6-chloro-4-N-(2-methoxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-6-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine?
The InChIKey is DMBIQYLRCYEAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3S/c1-21(2)31-22(11-10-12-16(30-5)23(12,22)32-21)28-18-15(17(24)26-20(27-18)29(3)4)19-25-13-8-6-7-9-14(13)33-19/h6-9,12,16H,10-11H2,1-5H3,(H,26,27,28).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-6-chloro-4-N-(2-methoxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-6-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine?
5-(1,3-benzothiazol-2-yl)-6-chloro-4-N-(2-methoxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-6-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine has a molecular weight of 488.01 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-6-chloro-4-N-(2-methoxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-6-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 91452344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).