4-ethoxy-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide

C26H31N5O5S — CID 135881416

About 4-ethoxy-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide

4-ethoxy-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide (PubChem CID 135881416) has the molecular formula C26H31N5O5S and a molecular weight of 525.63 g/mol. Its IUPAC name is 4-ethoxy-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-ethoxy-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
• PubChem CID: 135881416
• Molecular Formula: C26H31N5O5S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.20
• IUPAC Name: 4-ethoxy-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
• SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N[C@H](C)[C@H](O)c4ccccc4)ccc3OCC)nc12
• InChI: InChI=1S/C26H31N5O5S/c1-5-10-20-22-23(31(4)29-20)26(33)28-25(27-22)19-15-18(13-14-21(19)36-6-2)37(34,35)30-16(3)24(32)17-11-8-7-9-12-17/h7-9,11-16,24,30,32H,5-6,10H2,1-4H3,(H,27,28,33)/t16-,24+/m1/s1
• InChIKey: ZKVRMCFRPFXFQM-GYCJOSAFSA-N
• XLogP: 3.08
• TPSA: 139.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?

The IUPAC name of 4-ethoxy-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide (CID 135881416) is 4-ethoxy-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide.

What is the SMILES notation for 4-ethoxy-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?

The canonical SMILES for 4-ethoxy-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N[C@H](C)[C@H](O)c4ccccc4)ccc3OCC)nc12.

What is the InChIKey of 4-ethoxy-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?

The InChIKey is ZKVRMCFRPFXFQM-GYCJOSAFSA-N. The full InChI is InChI=1S/C26H31N5O5S/c1-5-10-20-22-23(31(4)29-20)26(33)28-25(27-22)19-15-18(13-14-21(19)36-6-2)37(34,35)30-16(3)24(32)17-11-8-7-9-12-17/h7-9,11-16,24,30,32H,5-6,10H2,1-4H3,(H,27,28,33)/t16-,24+/m1/s1.

What are the key properties of 4-ethoxy-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?

4-ethoxy-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide has a molecular weight of 525.63 g/mol, XLogP of 3.08, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide is sourced from PubChem (CID 135881416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).