N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;methanesulfonic acid

C27H29ClN6O6S2 — CID 87522366

About N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;methanesulfonic acid

N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;methanesulfonic acid (PubChem CID 87522366) has the molecular formula C27H29ClN6O6S2 and a molecular weight of 633.15 g/mol. Its IUPAC name is N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;methanesulfonic acid.

Molecular Properties

• Compound Name: N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;methanesulfonic acid
• PubChem CID: 87522366
• Molecular Formula: C27H29ClN6O6S2
• Molecular Weight: 633.15 g/mol
• Exact Mass: 632.13
• IUPAC Name: N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;methanesulfonic acid
• SMILES: CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21.CS(=O)(=O)O
• InChI: InChI=1S/C26H25ClN6O3S.CH4O3S/c1-26(2,35)13-23(34)28-9-11-33-10-8-19-24(33)25(30-15-29-19)32-16-6-7-21(18(27)12-16)36-20-4-3-5-22-17(20)14-31-37-22;1-5(2,3)4/h3-8,10,12,14-15,35H,9,11,13H2,1-2H3,(H,28,34)(H,29,30,32);1H3,(H,2,3,4)
• InChIKey: YJSCIVLAUNWJHP-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 168.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	633.15
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;methanesulfonic acid?

The IUPAC name of N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;methanesulfonic acid (CID 87522366) is N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;methanesulfonic acid.

What is the SMILES notation for N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;methanesulfonic acid?

The canonical SMILES for N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;methanesulfonic acid is CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21.CS(=O)(=O)O.

What is the InChIKey of N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;methanesulfonic acid?

The InChIKey is YJSCIVLAUNWJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O3S.CH4O3S/c1-26(2,35)13-23(34)28-9-11-33-10-8-19-24(33)25(30-15-29-19)32-16-6-7-21(18(27)12-16)36-20-4-3-5-22-17(20)14-31-37-22;1-5(2,3)4/h3-8,10,12,14-15,35H,9,11,13H2,1-2H3,(H,28,34)(H,29,30,32);1H3,(H,2,3,4).

What are the key properties of N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;methanesulfonic acid?

N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;methanesulfonic acid has a molecular weight of 633.15 g/mol, XLogP of 5.01, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;methanesulfonic acid is sourced from PubChem (CID 87522366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).