(1S,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol

C26H27N5O3S — CID 163441662

IUPAC(1S,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol
SMILESCc1nc(N[C@H](C)c2ccccc2)nc(N[C@@H]2C[C@@H]3C(O)[C@]3(O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C26H27N5O3S/c1-13(15-8-4-3-5-9-15)27-25-28-14(2)20(24-30-17-10-6-7-11-19(17)35-24)23(31-25)29-18-12-16-21(32)26(16,34)22(18)33/h3-11,13,16,18,21-22,32-34H,12H2,1-2H3,(H2,27,28,29,31)/t13-,16-,18-,21?,22+,26+/m1/s1
InChIKeyAZBSDLSAIKFFER-BSYAKFEHSA-N
MW489.60 g/mol
LogP3.50
Rot. Bonds6

About (1S,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol

(1S,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol (PubChem CID 163441662) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is (1S,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol.

Molecular Properties

Compound Name(1S,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol
PubChem CID163441662
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name(1S,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol
SMILESCc1nc(N[C@H](C)c2ccccc2)nc(N[C@@H]2C[C@@H]3C(O)[C@]3(O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C26H27N5O3S/c1-13(15-8-4-3-5-9-15)27-25-28-14(2)20(24-30-17-10-6-7-11-19(17)35-24)23(31-25)29-18-12-16-21(32)26(16,34)22(18)33/h3-11,13,16,18,21-22,32-34H,12H2,1-2H3,(H2,27,28,29,31)/t13-,16-,18-,21?,22+,26+/m1/s1
InChIKeyAZBSDLSAIKFFER-BSYAKFEHSA-N
XLogP3.50
TPSA123.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (1S,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol with MolForge

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Related Compounds

3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-6-morpholin-4-ylbicyclo[3.1.0]hexane-1,2-diol
CID 123552747
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
(1S,2S,3R,5R)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol
CID 163683887
(1R,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 143946640
1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[1-(4-pyrazol-1-ylphenyl)ethylamino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 90849099
(1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride
CID 158069943
1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 91347096
trans-(1R,3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 58570288
3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 76833311
(1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol
CID 70919477
[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643853
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 90366235

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol?
The IUPAC name of (1S,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol (CID 163441662) is (1S,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol.
What is the SMILES notation for (1S,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol?
The canonical SMILES for (1S,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol is Cc1nc(N[C@H](C)c2ccccc2)nc(N[C@@H]2C[C@@H]3C(O)[C@]3(O)[C@H]2O)c1-c1nc2ccccc2s1.
What is the InChIKey of (1S,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol?
The InChIKey is AZBSDLSAIKFFER-BSYAKFEHSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-13(15-8-4-3-5-9-15)27-25-28-14(2)20(24-30-17-10-6-7-11-19(17)35-24)23(31-25)29-18-12-16-21(32)26(16,34)22(18)33/h3-11,13,16,18,21-22,32-34H,12H2,1-2H3,(H2,27,28,29,31)/t13-,16-,18-,21?,22+,26+/m1/s1.
What are the key properties of (1S,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol?
(1S,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol has a molecular weight of 489.60 g/mol, XLogP of 3.50, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol is sourced from PubChem (CID 163441662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).