(1R,2R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-3-ethylbutane-1,2,4-triol

C21H26F3N5O3S — CID 70644010

About (1R,2R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-3-ethylbutane-1,2,4-triol

(1R,2R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-3-ethylbutane-1,2,4-triol (PubChem CID 70644010) has the molecular formula C21H26F3N5O3S and a molecular weight of 485.53 g/mol. Its IUPAC name is (1R,2R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-3-ethylbutane-1,2,4-triol.

Molecular Properties

• Compound Name: (1R,2R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-3-ethylbutane-1,2,4-triol
• PubChem CID: 70644010
• Molecular Formula: C21H26F3N5O3S
• Molecular Weight: 485.53 g/mol
• Exact Mass: 485.17
• IUPAC Name: (1R,2R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-3-ethylbutane-1,2,4-triol
• SMILES: CCC(CO)[C@@H](O)[C@@H](O)Nc1nc(N[C@H](C)C(F)(F)F)nc(C)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C21H26F3N5O3S/c1-4-12(9-30)16(31)18(32)28-17-15(19-27-13-7-5-6-8-14(13)33-19)10(2)25-20(29-17)26-11(3)21(22,23)24/h5-8,11-12,16,18,30-32H,4,9H2,1-3H3,(H2,25,26,28,29)/t11-,12?,16-,18-/m1/s1
• InChIKey: XJKZQCYVWOTMOC-PREWWJDCSA-N
• XLogP: 3.53
• TPSA: 123.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.53
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 (1R,2R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-3-ethylbutane-1,2,4-triol?

The IUPAC name of (1R,2R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-3-ethylbutane-1,2,4-triol (CID 70644010) is (1R,2R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-3-ethylbutane-1,2,4-triol.

What is the SMILES notation for (1R,2R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-3-ethylbutane-1,2,4-triol?

The canonical SMILES for (1R,2R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-3-ethylbutane-1,2,4-triol is CCC(CO)[C@@H](O)[C@@H](O)Nc1nc(N[C@H](C)C(F)(F)F)nc(C)c1-c1nc2ccccc2s1.

What is the InChIKey of (1R,2R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-3-ethylbutane-1,2,4-triol?

The InChIKey is XJKZQCYVWOTMOC-PREWWJDCSA-N. The full InChI is InChI=1S/C21H26F3N5O3S/c1-4-12(9-30)16(31)18(32)28-17-15(19-27-13-7-5-6-8-14(13)33-19)10(2)25-20(29-17)26-11(3)21(22,23)24/h5-8,11-12,16,18,30-32H,4,9H2,1-3H3,(H2,25,26,28,29)/t11-,12?,16-,18-/m1/s1.

What are the key properties of (1R,2R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-3-ethylbutane-1,2,4-triol?

(1R,2R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-3-ethylbutane-1,2,4-triol has a molecular weight of 485.53 g/mol, XLogP of 3.53, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-3-ethylbutane-1,2,4-triol is sourced from PubChem (CID 70644010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).