4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide

C22H25F3N6O3S — CID 77447004

About 4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide

4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide (PubChem CID 77447004) has the molecular formula C22H25F3N6O3S and a molecular weight of 510.54 g/mol. Its IUPAC name is 4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide
• PubChem CID: 77447004
• Molecular Formula: C22H25F3N6O3S
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.17
• IUPAC Name: 4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide
• SMILES: CCNC(=O)C1CC(Nc2nc(NCC(F)(F)F)nc(C)c2-c2nc3ccccc3s2)C(O)C1O
• InChI: InChI=1S/C22H25F3N6O3S/c1-3-26-19(34)11-8-13(17(33)16(11)32)29-18-15(20-30-12-6-4-5-7-14(12)35-20)10(2)28-21(31-18)27-9-22(23,24)25/h4-7,11,13,16-17,32-33H,3,8-9H2,1-2H3,(H,26,34)(H2,27,28,29,31)
• InChIKey: UDEHMGYHYLEQBJ-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 132.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide?

The IUPAC name of 4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide (CID 77447004) is 4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide.

What is the SMILES notation for 4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide?

The canonical SMILES for 4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide is CCNC(=O)C1CC(Nc2nc(NCC(F)(F)F)nc(C)c2-c2nc3ccccc3s2)C(O)C1O.

What is the InChIKey of 4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide?

The InChIKey is UDEHMGYHYLEQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O3S/c1-3-26-19(34)11-8-13(17(33)16(11)32)29-18-15(20-30-12-6-4-5-7-14(12)35-20)10(2)28-21(31-18)27-9-22(23,24)25/h4-7,11,13,16-17,32-33H,3,8-9H2,1-2H3,(H,26,34)(H2,27,28,29,31).

What are the key properties of 4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide?

4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide has a molecular weight of 510.54 g/mol, XLogP of 2.69, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide is sourced from PubChem (CID 77447004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).