(1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C26H28N6O3S — CID 118462026

About (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 118462026) has the molecular formula C26H28N6O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 118462026
• Molecular Formula: C26H28N6O3S
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.19
• IUPAC Name: (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: Cc1cc(Nc2ncc(-c3nc(-c4ccccc4)cs3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1
• InChI: InChI=1S/C26H28N6O3S/c1-14-8-18(9-15(2)28-14)29-26-27-11-19(25-31-21(13-36-25)16-6-4-3-5-7-16)24(32-26)30-20-10-17(12-33)22(34)23(20)35/h3-9,11,13,17,20,22-23,33-35H,10,12H2,1-2H3,(H2,27,28,29,30,32)/t17-,20-,22-,23+/m1/s1
• InChIKey: ZZAHNCINSQBRFG-TYFWRSTJSA-N
• XLogP: 3.54
• TPSA: 136.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The IUPAC name of (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 118462026) is (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

What is the SMILES notation for (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The canonical SMILES for (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1cc(Nc2ncc(-c3nc(-c4ccccc4)cs3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1.

What is the InChIKey of (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The InChIKey is ZZAHNCINSQBRFG-TYFWRSTJSA-N. The full InChI is InChI=1S/C26H28N6O3S/c1-14-8-18(9-15(2)28-14)29-26-27-11-19(25-31-21(13-36-25)16-6-4-3-5-7-16)24(32-26)30-20-10-17(12-33)22(34)23(20)35/h3-9,11,13,17,20,22-23,33-35H,10,12H2,1-2H3,(H2,27,28,29,30,32)/t17-,20-,22-,23+/m1/s1.

What are the key properties of (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

(1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 504.62 g/mol, XLogP of 3.54, 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-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 118462026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).