3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide

C28H29N5O6S — CID 121353383

About 3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide

3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide (PubChem CID 121353383) has the molecular formula C28H29N5O6S and a molecular weight of 563.64 g/mol. Its IUPAC name is 3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide
• PubChem CID: 121353383
• Molecular Formula: C28H29N5O6S
• Molecular Weight: 563.64 g/mol
• Exact Mass: 563.18
• IUPAC Name: 3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide
• SMILES: CNS(=O)(=O)c1ccc(Cc2nc(OC3CCOCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1
• InChI: InChI=1S/C28H29N5O6S/c1-16-31-22-7-5-17(12-24(22)38-16)21-15-30-27-26(21)28(39-19-8-10-37-11-9-19)33-25(32-27)13-18-4-6-20(14-23(18)36-3)40(34,35)29-2/h4-7,12,14-15,19,29H,8-11,13H2,1-3H3,(H,30,32,33)
• InChIKey: QYBVNABNBDQRFP-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 141.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.64
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide?

The IUPAC name of 3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide (CID 121353383) is 3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide.

What is the SMILES notation for 3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide?

The canonical SMILES for 3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide is CNS(=O)(=O)c1ccc(Cc2nc(OC3CCOCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1.

What is the InChIKey of 3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide?

The InChIKey is QYBVNABNBDQRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O6S/c1-16-31-22-7-5-17(12-24(22)38-16)21-15-30-27-26(21)28(39-19-8-10-37-11-9-19)33-25(32-27)13-18-4-6-20(14-23(18)36-3)40(34,35)29-2/h4-7,12,14-15,19,29H,8-11,13H2,1-3H3,(H,30,32,33).

What are the key properties of 3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide?

3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide has a molecular weight of 563.64 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 121353383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).