3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C26H29N5O3S — CID 76833311

IUPAC3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(NCCc2ccccc2)nc(NC2CC(CO)C(O)C2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C26H29N5O3S/c1-15-21(25-30-18-9-5-6-10-20(18)35-25)24(29-19-13-17(14-32)22(33)23(19)34)31-26(28-15)27-12-11-16-7-3-2-4-8-16/h2-10,17,19,22-23,32-34H,11-14H2,1H3,(H2,27,28,29,31)
InChIKeyVYDDZRKBSAUORI-UHFFFAOYSA-N
MW491.62 g/mol
LogP3.23
Rot. Bonds8

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

3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 76833311) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID76833311
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(NCCc2ccccc2)nc(NC2CC(CO)C(O)C2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C26H29N5O3S/c1-15-21(25-30-18-9-5-6-10-20(18)35-25)24(29-19-13-17(14-32)22(33)23(19)34)31-26(28-15)27-12-11-16-7-3-2-4-8-16/h2-10,17,19,22-23,32-34H,11-14H2,1H3,(H2,27,28,29,31)
InChIKeyVYDDZRKBSAUORI-UHFFFAOYSA-N
XLogP3.23
TPSA123.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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)-2-(3-ethoxypropylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570567
(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,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
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-hydroxy-3-methoxypropyl)amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570397
(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,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[[1-(cyclopropylmethyl)azetidin-3-yl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 90369060
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
3-[[5-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1H-indazol-5-yl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 90894769
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(3-methoxy-4-pyridinyl)amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570831
[4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 91209010

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of 3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 76833311) is 3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for 3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for 3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(NCCc2ccccc2)nc(NC2CC(CO)C(O)C2O)c1-c1nc2ccccc2s1.
What is the InChIKey of 3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is VYDDZRKBSAUORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-15-21(25-30-18-9-5-6-10-20(18)35-25)24(29-19-13-17(14-32)22(33)23(19)34)31-26(28-15)27-12-11-16-7-3-2-4-8-16/h2-10,17,19,22-23,32-34H,11-14H2,1H3,(H2,27,28,29,31).
What are the key properties of 3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 491.62 g/mol, XLogP of 3.23, 8 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-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 76833311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).