(1S,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclopentane-1,2-diol

C23H27F3N6O4S2 — CID 162589518

About (1S,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclopentane-1,2-diol

(1S,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclopentane-1,2-diol (PubChem CID 162589518) has the molecular formula C23H27F3N6O4S2 and a molecular weight of 572.64 g/mol. Its IUPAC name is (1S,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclopentane-1,2-diol
• PubChem CID: 162589518
• Molecular Formula: C23H27F3N6O4S2
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.15
• IUPAC Name: (1S,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclopentane-1,2-diol
• SMILES: Cc1nc(NCC(F)(F)F)nc(N[C@]2(O)CC[C@H](CN3CCCS3(=O)=O)[C@H]2O)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C23H27F3N6O4S2/c1-13-17(20-29-15-5-2-3-6-16(15)37-20)19(30-21(28-13)27-12-23(24,25)26)31-22(34)8-7-14(18(22)33)11-32-9-4-10-38(32,35)36/h2-3,5-6,14,18,33-34H,4,7-12H2,1H3,(H2,27,28,30,31)/t14-,18-,22+/m1/s1
• InChIKey: QTQSVBOTDUHMPJ-KEQGGVEFSA-N
• XLogP: 2.94
• TPSA: 140.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1S,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclopentane-1,2-diol (CID 162589518) is (1S,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclopentane-1,2-diol.

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

The canonical SMILES for (1S,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclopentane-1,2-diol is Cc1nc(NCC(F)(F)F)nc(N[C@]2(O)CC[C@H](CN3CCCS3(=O)=O)[C@H]2O)c1-c1nc2ccccc2s1.

What is the InChIKey of (1S,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclopentane-1,2-diol?

The InChIKey is QTQSVBOTDUHMPJ-KEQGGVEFSA-N. The full InChI is InChI=1S/C23H27F3N6O4S2/c1-13-17(20-29-15-5-2-3-6-16(15)37-20)19(30-21(28-13)27-12-23(24,25)26)31-22(34)8-7-14(18(22)33)11-32-9-4-10-38(32,35)36/h2-3,5-6,14,18,33-34H,4,7-12H2,1H3,(H2,27,28,30,31)/t14-,18-,22+/m1/s1.

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

(1S,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclopentane-1,2-diol has a molecular weight of 572.64 g/mol, XLogP of 2.94, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 162589518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).