(1R,2S,3R,5R)-3-[[2-anilino-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C24H25N5O3S — CID 58570534

IUPAC(1R,2S,3R,5R)-3-[[2-anilino-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(Nc2ccccc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C24H25N5O3S/c1-13-19(23-28-16-9-5-6-10-18(16)33-23)22(27-17-11-14(12-30)20(31)21(17)32)29-24(25-13)26-15-7-3-2-4-8-15/h2-10,14,17,20-21,30-32H,11-12H2,1H3,(H2,25,26,27,29)/t14-,17-,20-,21+/m1/s1
InChIKeyPRYLYWMXXXWSOZ-NVGWVTIJSA-N
MW463.56 g/mol
LogP3.32
Rot. Bonds6

About (1R,2S,3R,5R)-3-[[2-anilino-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[2-anilino-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58570534) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-anilino-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[2-anilino-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID58570534
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Name(1R,2S,3R,5R)-3-[[2-anilino-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(Nc2ccccc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C24H25N5O3S/c1-13-19(23-28-16-9-5-6-10-18(16)33-23)22(27-17-11-14(12-30)20(31)21(17)32)29-24(25-13)26-15-7-3-2-4-8-15/h2-10,14,17,20-21,30-32H,11-12H2,1H3,(H2,25,26,27,29)/t14-,17-,20-,21+/m1/s1
InChIKeyPRYLYWMXXXWSOZ-NVGWVTIJSA-N
XLogP3.32
TPSA123.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (1R,2S,3R,5R)-3-[[2-anilino-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[2-anilino-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[2-anilino-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58570534) is (1R,2S,3R,5R)-3-[[2-anilino-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[2-anilino-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[2-anilino-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(Nc2ccccc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[2-anilino-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is PRYLYWMXXXWSOZ-NVGWVTIJSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-13-19(23-28-16-9-5-6-10-18(16)33-23)22(27-17-11-14(12-30)20(31)21(17)32)29-24(25-13)26-15-7-3-2-4-8-15/h2-10,14,17,20-21,30-32H,11-12H2,1H3,(H2,25,26,27,29)/t14-,17-,20-,21+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-anilino-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[2-anilino-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 463.56 g/mol, XLogP of 3.32, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[2-anilino-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 58570534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).