[1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamic acid

C26H24ClN7O4S — CID 68630513

About [1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamic acid

[1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamic acid (PubChem CID 68630513) has the molecular formula C26H24ClN7O4S and a molecular weight of 566.04 g/mol. Its IUPAC name is [1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 68630513
• Molecular Formula: C26H24ClN7O4S
• Molecular Weight: 566.04 g/mol
• Exact Mass: 565.13
• IUPAC Name: [1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamic acid
• SMILES: CC(C)(NC(=O)O)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21
• InChI: InChI=1S/C26H24ClN7O4S/c1-26(2,33-25(36)37)24(35)28-9-11-34-10-8-18-22(34)23(30-14-29-18)32-15-6-7-20(17(27)12-15)38-19-4-3-5-21-16(19)13-31-39-21/h3-8,10,12-14,33H,9,11H2,1-2H3,(H,28,35)(H,36,37)(H,29,30,32)
• InChIKey: VQBRVGHSJRTPDB-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 143.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.04
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamic acid (CID 68630513) is [1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamic acid is CC(C)(NC(=O)O)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21.

What is the InChIKey of [1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamic acid?

The InChIKey is VQBRVGHSJRTPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN7O4S/c1-26(2,33-25(36)37)24(35)28-9-11-34-10-8-18-22(34)23(30-14-29-18)32-15-6-7-20(17(27)12-15)38-19-4-3-5-21-16(19)13-31-39-21/h3-8,10,12-14,33H,9,11H2,1-2H3,(H,28,35)(H,36,37)(H,29,30,32).

What are the key properties of [1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamic acid?

[1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamic acid has a molecular weight of 566.04 g/mol, XLogP of 5.39, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 68630513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).