[4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl 2-amino-3-methylbutanoate

C25H31F3N6O4S — CID 76833509

About [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl 2-amino-3-methylbutanoate

[4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl 2-amino-3-methylbutanoate (PubChem CID 76833509) has the molecular formula C25H31F3N6O4S and a molecular weight of 568.62 g/mol. Its IUPAC name is [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl 2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl 2-amino-3-methylbutanoate
• PubChem CID: 76833509
• Molecular Formula: C25H31F3N6O4S
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.21
• IUPAC Name: [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl 2-amino-3-methylbutanoate
• SMILES: Cc1nc(NCC(F)(F)F)nc(NC2CC(COC(=O)C(N)C(C)C)C(O)C2O)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C25H31F3N6O4S/c1-11(2)18(29)23(37)38-9-13-8-15(20(36)19(13)35)32-21-17(22-33-14-6-4-5-7-16(14)39-22)12(3)31-24(34-21)30-10-25(26,27)28/h4-7,11,13,15,18-20,35-36H,8-10,29H2,1-3H3,(H2,30,31,32,34)
• InChIKey: POEMTDDYRZRVFC-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 155.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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]-2,3-dihydroxycyclopentyl]methyl 2-amino-3-methylbutanoate?

The IUPAC name of [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl 2-amino-3-methylbutanoate (CID 76833509) is [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl 2-amino-3-methylbutanoate.

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

The canonical SMILES for [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl 2-amino-3-methylbutanoate is Cc1nc(NCC(F)(F)F)nc(NC2CC(COC(=O)C(N)C(C)C)C(O)C2O)c1-c1nc2ccccc2s1.

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

The InChIKey is POEMTDDYRZRVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O4S/c1-11(2)18(29)23(37)38-9-13-8-15(20(36)19(13)35)32-21-17(22-33-14-6-4-5-7-16(14)39-22)12(3)31-24(34-21)30-10-25(26,27)28/h4-7,11,13,15,18-20,35-36H,8-10,29H2,1-3H3,(H2,30,31,32,34).

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

[4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl 2-amino-3-methylbutanoate has a molecular weight of 568.62 g/mol, XLogP of 3.08, 9 rotatable bonds, 5 hydrogen bond donors, and 11 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]-2,3-dihydroxycyclopentyl]methyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 76833509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).