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

C25H28N6O3S — CID 58570321

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

(1R,2S,3R,5R)-3-[[2-[benzyl(methyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58570321) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-[benzyl(methyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,5R)-3-[[2-[benzyl(methyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 58570321
• Molecular Formula: C25H28N6O3S
• Molecular Weight: 492.61 g/mol
• Exact Mass: 492.19
• IUPAC Name: (1R,2S,3R,5R)-3-[[2-[benzyl(methyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: Cc1nc(N(C)Cc2ccccc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1
• InChI: InChI=1S/C25H28N6O3S/c1-14-20(24-29-18-11-26-9-8-19(18)35-24)23(28-17-10-16(13-32)21(33)22(17)34)30-25(27-14)31(2)12-15-6-4-3-5-7-15/h3-9,11,16-17,21-22,32-34H,10,12-13H2,1-2H3,(H,27,28,30)/t16-,17-,21-,22+/m1/s1
• InChIKey: OWCWLYZVDFXRDQ-ZYOFANERSA-N
• XLogP: 2.61
• TPSA: 127.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.61
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (1R,2S,3R,5R)-3-[[2-[benzyl(methyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58570321) is (1R,2S,3R,5R)-3-[[2-[benzyl(methyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

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

The canonical SMILES for (1R,2S,3R,5R)-3-[[2-[benzyl(methyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(N(C)Cc2ccccc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1.

What is the InChIKey of (1R,2S,3R,5R)-3-[[2-[benzyl(methyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The InChIKey is OWCWLYZVDFXRDQ-ZYOFANERSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-14-20(24-29-18-11-26-9-8-19(18)35-24)23(28-17-10-16(13-32)21(33)22(17)34)30-25(27-14)31(2)12-15-6-4-3-5-7-15/h3-9,11,16-17,21-22,32-34H,10,12-13H2,1-2H3,(H,27,28,30)/t16-,17-,21-,22+/m1/s1.

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

(1R,2S,3R,5R)-3-[[2-[benzyl(methyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 492.61 g/mol, XLogP of 2.61, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5R)-3-[[2-[benzyl(methyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 58570321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).