6-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C30H26N6O3S — CID 136910593

About 6-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136910593) has the molecular formula C30H26N6O3S and a molecular weight of 550.64 g/mol. Its IUPAC name is 6-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 136910593
• Molecular Formula: C30H26N6O3S
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.18
• IUPAC Name: 6-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: COc1ccc(C2=NN(C(=O)CSc3nc4c(cnn4-c4ccccc4)c(=O)[nH]3)[C@H](c3ccc(C)cc3)C2)cc1
• InChI: InChI=1S/C30H26N6O3S/c1-19-8-10-21(11-9-19)26-16-25(20-12-14-23(39-2)15-13-20)34-36(26)27(37)18-40-30-32-28-24(29(38)33-30)17-31-35(28)22-6-4-3-5-7-22/h3-15,17,26H,16,18H2,1-2H3,(H,32,33,38)/t26-/m0/s1
• InChIKey: UMHNEJZSXPBFRX-SANMLTNESA-N
• XLogP: 4.90
• TPSA: 105.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 6-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136910593) is 6-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 6-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is COc1ccc(C2=NN(C(=O)CSc3nc4c(cnn4-c4ccccc4)c(=O)[nH]3)[C@H](c3ccc(C)cc3)C2)cc1.

What is the InChIKey of 6-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is UMHNEJZSXPBFRX-SANMLTNESA-N. The full InChI is InChI=1S/C30H26N6O3S/c1-19-8-10-21(11-9-19)26-16-25(20-12-14-23(39-2)15-13-20)34-36(26)27(37)18-40-30-32-28-24(29(38)33-30)17-31-35(28)22-6-4-3-5-7-22/h3-15,17,26H,16,18H2,1-2H3,(H,32,33,38)/t26-/m0/s1.

What are the key properties of 6-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?

6-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 550.64 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136910593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).