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

C24H26N6O3S — CID 58570283

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

(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58570283) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 58570283
• Molecular Formula: C24H26N6O3S
• Molecular Weight: 478.58 g/mol
• Exact Mass: 478.18
• IUPAC Name: (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: Cc1nc(NCc2cccnc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C24H26N6O3S/c1-13-19(23-29-16-6-2-3-7-18(16)34-23)22(28-17-9-15(12-31)20(32)21(17)33)30-24(27-13)26-11-14-5-4-8-25-10-14/h2-8,10,15,17,20-21,31-33H,9,11-12H2,1H3,(H2,26,27,28,30)/t15-,17-,20-,21+/m1/s1
• InChIKey: KEZNVJPKFYINLQ-JKMAKKBCSA-N
• XLogP: 2.58
• TPSA: 136.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.58
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The IUPAC name of (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58570283) is (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

What is the SMILES notation for (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The canonical SMILES for (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(NCc2cccnc2)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-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The InChIKey is KEZNVJPKFYINLQ-JKMAKKBCSA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-13-19(23-29-16-6-2-3-7-18(16)34-23)22(28-17-9-15(12-31)20(32)21(17)33)30-24(27-13)26-11-14-5-4-8-25-10-14/h2-8,10,15,17,20-21,31-33H,9,11-12H2,1H3,(H2,26,27,28,30)/t15-,17-,20-,21+/m1/s1.

What are the key properties of (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 478.58 g/mol, XLogP of 2.58, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 58570283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).