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

C17H19N5O2S — CID 123777854

IUPAC3-[[2-amino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol
SMILESCC1CC(Nc2nc(N)ncc2-c2nc3ccccc3s2)C(O)C1O
InChIInChI=1S/C17H19N5O2S/c1-8-6-11(14(24)13(8)23)20-15-9(7-19-17(18)22-15)16-21-10-4-2-3-5-12(10)25-16/h2-5,7-8,11,13-14,23-24H,6H2,1H3,(H3,18,19,20,22)
InChIKeyVLPIWVGGBJMGBG-UHFFFAOYSA-N
MW357.44 g/mol
LogP1.88
Rot. Bonds3

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

3-[[2-amino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol (PubChem CID 123777854) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is 3-[[2-amino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol.

Molecular Properties

Compound Name3-[[2-amino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol
PubChem CID123777854
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name3-[[2-amino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol
SMILESCC1CC(Nc2nc(N)ncc2-c2nc3ccccc3s2)C(O)C1O
InChIInChI=1S/C17H19N5O2S/c1-8-6-11(14(24)13(8)23)20-15-9(7-19-17(18)22-15)16-21-10-4-2-3-5-12(10)25-16/h2-5,7-8,11,13-14,23-24H,6H2,1H3,(H3,18,19,20,22)
InChIKeyVLPIWVGGBJMGBG-UHFFFAOYSA-N
XLogP1.88
TPSA117.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[[2-amino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol with MolForge

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Related Compounds

3-[[5-(1,3-benzothiazol-2-yl)-4-[[2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzamide
CID 123497399
(1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride
CID 118719439
(1R,2S,3R,5R)-3-[[2,6-diamino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 118729801
(1R,2S,3R,5R)-3-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;formic acid
CID 161183350
(1R,2S,3R,5R)-3-[[2-amino-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[[2-amino-5-(5-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[[2-amino-5-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(propylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 159965128
(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
(1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 118719442
2-[[5-(1,3-benzothiazol-2-yl)-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol
CID 123195016
methyl (1R,2R,3R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-2-hydroxy-3-methoxycyclopentane-1-carboxylate
CID 137440335
4-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
CID 123224586
(1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-4-methyl-6-methylsulfanyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 70919405
3-[[5-(1,3-benzothiazol-2-yl)-4-[[3-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzonitrile
CID 123373400

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol?
The IUPAC name of 3-[[2-amino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol (CID 123777854) is 3-[[2-amino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol.
What is the SMILES notation for 3-[[2-amino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol?
The canonical SMILES for 3-[[2-amino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol is CC1CC(Nc2nc(N)ncc2-c2nc3ccccc3s2)C(O)C1O.
What is the InChIKey of 3-[[2-amino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol?
The InChIKey is VLPIWVGGBJMGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-8-6-11(14(24)13(8)23)20-15-9(7-19-17(18)22-15)16-21-10-4-2-3-5-12(10)25-16/h2-5,7-8,11,13-14,23-24H,6H2,1H3,(H3,18,19,20,22).
What are the key properties of 3-[[2-amino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol?
3-[[2-amino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol has a molecular weight of 357.44 g/mol, XLogP of 1.88, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol is sourced from PubChem (CID 123777854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).