N-[[(3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-ethylmethanesulfonamide

C26H33F3N6O4S2 — CID 122527712

About N-[[(3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-ethylmethanesulfonamide

N-[[(3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-ethylmethanesulfonamide (PubChem CID 122527712) has the molecular formula C26H33F3N6O4S2 and a molecular weight of 614.72 g/mol. Its IUPAC name is N-[[(3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-ethylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[[(3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-ethylmethanesulfonamide
• PubChem CID: 122527712
• Molecular Formula: C26H33F3N6O4S2
• Molecular Weight: 614.72 g/mol
• Exact Mass: 614.20
• IUPAC Name: N-[[(3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-ethylmethanesulfonamide
• SMILES: CCN(CC1C[C@@H](Nc2nc(NCC(F)(F)F)nc(C)c2-c2nc3ccccc3s2)[C@@H]2OC(C)(C)O[C@H]12)S(C)(=O)=O
• InChI: InChI=1S/C26H33F3N6O4S2/c1-6-35(41(5,36)37)12-15-11-17(21-20(15)38-25(3,4)39-21)32-22-19(23-33-16-9-7-8-10-18(16)40-23)14(2)31-24(34-22)30-13-26(27,28)29/h7-10,15,17,20-21H,6,11-13H2,1-5H3,(H2,30,31,32,34)/t15?,17-,20-,21+/m1/s1
• InChIKey: DTKXCCJMHLSTJF-UBNANIFOSA-N
• XLogP: 4.64
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.72
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-ethylmethanesulfonamide?

The IUPAC name of N-[[(3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-ethylmethanesulfonamide (CID 122527712) is N-[[(3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-ethylmethanesulfonamide.

What is the SMILES notation for N-[[(3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-ethylmethanesulfonamide?

The canonical SMILES for N-[[(3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-ethylmethanesulfonamide is CCN(CC1C[C@@H](Nc2nc(NCC(F)(F)F)nc(C)c2-c2nc3ccccc3s2)[C@@H]2OC(C)(C)O[C@H]12)S(C)(=O)=O.

What is the InChIKey of N-[[(3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-ethylmethanesulfonamide?

The InChIKey is DTKXCCJMHLSTJF-UBNANIFOSA-N. The full InChI is InChI=1S/C26H33F3N6O4S2/c1-6-35(41(5,36)37)12-15-11-17(21-20(15)38-25(3,4)39-21)32-22-19(23-33-16-9-7-8-10-18(16)40-23)14(2)31-24(34-22)30-13-26(27,28)29/h7-10,15,17,20-21H,6,11-13H2,1-5H3,(H2,30,31,32,34)/t15?,17-,20-,21+/m1/s1.

What are the key properties of N-[[(3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-ethylmethanesulfonamide?

N-[[(3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-ethylmethanesulfonamide has a molecular weight of 614.72 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 122527712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).