5-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol

C19H22N4O2S2 — CID 76833586

IUPAC5-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol
SMILESCSc1nc(C)c(-c2nc3ccccc3s2)c(NC2CCC(O)C2(C)O)n1
InChIInChI=1S/C19H22N4O2S2/c1-10-15(17-21-11-6-4-5-7-12(11)27-17)16(23-18(20-10)26-3)22-13-8-9-14(24)19(13,2)25/h4-7,13-14,24-25H,8-9H2,1-3H3,(H,20,22,23)
InChIKeyLPZYGIFMRZHQAM-UHFFFAOYSA-N
MW402.55 g/mol
LogP3.47
Rot. Bonds4

About 5-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol

5-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol (PubChem CID 76833586) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is 5-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol.

Molecular Properties

Compound Name5-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol
PubChem CID76833586
Molecular FormulaC19H22N4O2S2
Molecular Weight402.55 g/mol
Exact Mass402.12
IUPAC Name5-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol
SMILESCSc1nc(C)c(-c2nc3ccccc3s2)c(NC2CCC(O)C2(C)O)n1
InChIInChI=1S/C19H22N4O2S2/c1-10-15(17-21-11-6-4-5-7-12(11)27-17)16(23-18(20-10)26-3)22-13-8-9-14(24)19(13,2)25/h4-7,13-14,24-25H,8-9H2,1-3H3,(H,20,22,23)
InChIKeyLPZYGIFMRZHQAM-UHFFFAOYSA-N
XLogP3.47
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(1S,2R,5R)-5-[[2-(cyclopropylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol
CID 58570841
2-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-1,5-dimethylcyclopentan-1-ol
CID 90907057
(3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde
CID 58570569
(1S,2R,5R)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol
CID 58570507
(1S,2R,5R)-1-methyl-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 58570508
CID 58571114
CID 58571114
[4-[[5-(1,3-benzothiazol-2-yl)-2,6-dimethylpyrimidin-4-yl]amino]cyclohexyl]methanol
CID 143946649
(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
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
(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
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
[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 58570953

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol?
The IUPAC name of 5-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol (CID 76833586) is 5-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol.
What is the SMILES notation for 5-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol?
The canonical SMILES for 5-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol is CSc1nc(C)c(-c2nc3ccccc3s2)c(NC2CCC(O)C2(C)O)n1.
What is the InChIKey of 5-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol?
The InChIKey is LPZYGIFMRZHQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c1-10-15(17-21-11-6-4-5-7-12(11)27-17)16(23-18(20-10)26-3)22-13-8-9-14(24)19(13,2)25/h4-7,13-14,24-25H,8-9H2,1-3H3,(H,20,22,23).
What are the key properties of 5-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol?
5-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol has a molecular weight of 402.55 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol is sourced from PubChem (CID 76833586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).