3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methylbutan-2-ylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C22H28ClN5O3S — CID 76833619

IUPAC3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methylbutan-2-ylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCCC(C)(C)Nc1nc(Cl)c(-c2nc3ccccc3s2)c(NC2CC(CO)C(O)C2O)n1
InChIInChI=1S/C22H28ClN5O3S/c1-4-22(2,3)28-21-26-18(23)15(20-25-12-7-5-6-8-14(12)32-20)19(27-21)24-13-9-11(10-29)16(30)17(13)31/h5-8,11,13,16-17,29-31H,4,9-10H2,1-3H3,(H2,24,26,27,28)
InChIKeyWOFNRWKLROWOEV-UHFFFAOYSA-N
MW478.02 g/mol
LogP3.52
Rot. Bonds7

About 3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methylbutan-2-ylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methylbutan-2-ylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 76833619) has the molecular formula C22H28ClN5O3S and a molecular weight of 478.02 g/mol. Its IUPAC name is 3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methylbutan-2-ylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methylbutan-2-ylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID76833619
Molecular FormulaC22H28ClN5O3S
Molecular Weight478.02 g/mol
Exact Mass477.16
IUPAC Name3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methylbutan-2-ylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCCC(C)(C)Nc1nc(Cl)c(-c2nc3ccccc3s2)c(NC2CC(CO)C(O)C2O)n1
InChIInChI=1S/C22H28ClN5O3S/c1-4-22(2,3)28-21-26-18(23)15(20-25-12-7-5-6-8-14(12)32-20)19(27-21)24-13-9-11(10-29)16(30)17(13)31/h5-8,11,13,16-17,29-31H,4,9-10H2,1-3H3,(H2,24,26,27,28)
InChIKeyWOFNRWKLROWOEV-UHFFFAOYSA-N
XLogP3.52
TPSA123.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.02
LogP ≤ 53.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methylbutan-2-ylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol with MolForge

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Related Compounds

(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,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570907
(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
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)-2-(3-ethoxypropylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570567
[(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
(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,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,5R)-3-[[3-(1,3-benzothiazol-2-yl)-4-methyl-6-methylsulfanyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 70919405
(1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(benzylamino)-6-chloropyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol
CID 88872435
(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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methylbutan-2-ylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of 3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methylbutan-2-ylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 76833619) is 3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methylbutan-2-ylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for 3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methylbutan-2-ylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for 3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methylbutan-2-ylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is CCC(C)(C)Nc1nc(Cl)c(-c2nc3ccccc3s2)c(NC2CC(CO)C(O)C2O)n1.
What is the InChIKey of 3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methylbutan-2-ylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is WOFNRWKLROWOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O3S/c1-4-22(2,3)28-21-26-18(23)15(20-25-12-7-5-6-8-14(12)32-20)19(27-21)24-13-9-11(10-29)16(30)17(13)31/h5-8,11,13,16-17,29-31H,4,9-10H2,1-3H3,(H2,24,26,27,28).
What are the key properties of 3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methylbutan-2-ylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methylbutan-2-ylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 478.02 g/mol, XLogP of 3.52, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methylbutan-2-ylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 76833619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).