(2R,3R)-3-[5-bromo-2-[4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]oxybutan-2-ol

C22H26Br2N6O4 — CID 59764108

About (2R,3R)-3-[5-bromo-2-[4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]oxybutan-2-ol

(2R,3R)-3-[5-bromo-2-[4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]oxybutan-2-ol (PubChem CID 59764108) has the molecular formula C22H26Br2N6O4 and a molecular weight of 598.30 g/mol. Its IUPAC name is (2R,3R)-3-[5-bromo-2-[4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]oxybutan-2-ol.

Molecular Properties

• Compound Name: (2R,3R)-3-[5-bromo-2-[4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]oxybutan-2-ol
• PubChem CID: 59764108
• Molecular Formula: C22H26Br2N6O4
• Molecular Weight: 598.30 g/mol
• Exact Mass: 596.04
• IUPAC Name: (2R,3R)-3-[5-bromo-2-[4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]oxybutan-2-ol
• SMILES: C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(Nc3ncc(Br)c(O[C@H](C)[C@@H](C)O)n3)cc2)ncc1Br
• InChI: InChI=1S/C22H26Br2N6O4/c1-11(31)13(3)33-19-17(23)9-25-21(29-19)27-15-5-7-16(8-6-15)28-22-26-10-18(24)20(30-22)34-14(4)12(2)32/h5-14,31-32H,1-4H3,(H,25,27,29)(H,26,28,30)/t11-,12-,13-,14-/m1/s1
• InChIKey: CXKOMFPEJMKOCA-AAVRWANBSA-N
• XLogP: 4.57
• TPSA: 134.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.30
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[5-bromo-2-[4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]oxybutan-2-ol?

The IUPAC name of (2R,3R)-3-[5-bromo-2-[4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]oxybutan-2-ol (CID 59764108) is (2R,3R)-3-[5-bromo-2-[4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]oxybutan-2-ol.

What is the SMILES notation for (2R,3R)-3-[5-bromo-2-[4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]oxybutan-2-ol?

The canonical SMILES for (2R,3R)-3-[5-bromo-2-[4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]oxybutan-2-ol is C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(Nc3ncc(Br)c(O[C@H](C)[C@@H](C)O)n3)cc2)ncc1Br.

What is the InChIKey of (2R,3R)-3-[5-bromo-2-[4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]oxybutan-2-ol?

The InChIKey is CXKOMFPEJMKOCA-AAVRWANBSA-N. The full InChI is InChI=1S/C22H26Br2N6O4/c1-11(31)13(3)33-19-17(23)9-25-21(29-19)27-15-5-7-16(8-6-15)28-22-26-10-18(24)20(30-22)34-14(4)12(2)32/h5-14,31-32H,1-4H3,(H,25,27,29)(H,26,28,30)/t11-,12-,13-,14-/m1/s1.

What are the key properties of (2R,3R)-3-[5-bromo-2-[4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]oxybutan-2-ol?

(2R,3R)-3-[5-bromo-2-[4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]oxybutan-2-ol has a molecular weight of 598.30 g/mol, XLogP of 4.57, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-[5-bromo-2-[4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]oxybutan-2-ol is sourced from PubChem (CID 59764108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).