(1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol

C23H25N5O2S2 — CID 58570485

IUPAC(1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol
SMILESCc1nc(NCc2cccs2)nc(N[C@@H]2C[C@H](C)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H25N5O2S2/c1-12-10-16(20(30)19(12)29)26-21-18(22-27-15-7-3-4-8-17(15)32-22)13(2)25-23(28-21)24-11-14-6-5-9-31-14/h3-9,12,16,19-20,29-30H,10-11H2,1-2H3,(H2,24,25,26,28)/t12-,16+,19+,20-/m0/s1
InChIKeySHEFXULNVSIQNH-IAXAWSQASA-N
MW467.62 g/mol
LogP4.28
Rot. Bonds6

About (1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol

(1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol (PubChem CID 58570485) has the molecular formula C23H25N5O2S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol
PubChem CID58570485
Molecular FormulaC23H25N5O2S2
Molecular Weight467.62 g/mol
Exact Mass467.14
IUPAC Name(1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol
SMILESCc1nc(NCc2cccs2)nc(N[C@@H]2C[C@H](C)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H25N5O2S2/c1-12-10-16(20(30)19(12)29)26-21-18(22-27-15-7-3-4-8-17(15)32-22)13(2)25-23(28-21)24-11-14-6-5-9-31-14/h3-9,12,16,19-20,29-30H,10-11H2,1-2H3,(H2,24,25,26,28)/t12-,16+,19+,20-/m0/s1
InChIKeySHEFXULNVSIQNH-IAXAWSQASA-N
XLogP4.28
TPSA103.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol with MolForge

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Related Compounds

3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-[(1-hydroxyethylamino)methyl]cyclopentane-1,2-diol
CID 91614880
(1S,2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
CID 70919439
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570928
(1R,2S,3R)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 58570950
(1R,2S,3R,5R)-3-[[5-(1-benzothiophen-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 46176447
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570543
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570255
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,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(3-methylsulfonylpropylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58571095
(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
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
4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide
CID 77447004

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol (CID 58570485) is (1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol is Cc1nc(NCc2cccs2)nc(N[C@@H]2C[C@H](C)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1.
What is the InChIKey of (1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol?
The InChIKey is SHEFXULNVSIQNH-IAXAWSQASA-N. The full InChI is InChI=1S/C23H25N5O2S2/c1-12-10-16(20(30)19(12)29)26-21-18(22-27-15-7-3-4-8-17(15)32-22)13(2)25-23(28-21)24-11-14-6-5-9-31-14/h3-9,12,16,19-20,29-30H,10-11H2,1-2H3,(H2,24,25,26,28)/t12-,16+,19+,20-/m0/s1.
What are the key properties of (1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol?
(1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol has a molecular weight of 467.62 g/mol, XLogP of 4.28, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol is sourced from PubChem (CID 58570485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).