2-ethyl-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;2-ethyl-6-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-3-one

C55H59N15O3S2 — CID 158232193

About 2-ethyl-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;2-ethyl-6-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-3-one

2-ethyl-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;2-ethyl-6-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 158232193) has the molecular formula C55H59N15O3S2 and a molecular weight of 1042.31 g/mol. Its IUPAC name is 2-ethyl-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;2-ethyl-6-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 2-ethyl-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;2-ethyl-6-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 158232193
• Molecular Formula: C55H59N15O3S2
• Molecular Weight: 1042.31 g/mol
• Exact Mass: 1041.44
• IUPAC Name: 2-ethyl-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;2-ethyl-6-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1ccccc1.CCn1c(=O)c2cnc(SC)nc2n1-c1ccccc1.CSc1ncc2c(=O)[nH]n(-c3ccccc3)c2n1
• InChI: InChI=1S/C29H35N7O.C14H14N4OS.C12H10N4OS/c1-3-35-27(37)25-21-30-28(32-26(25)36(35)24-7-5-4-6-8-24)31-22-9-11-23(12-10-22)34-19-15-29(16-20-34)13-17-33(2)18-14-29;1-3-17-13(19)11-9-15-14(20-2)16-12(11)18(17)10-7-5-4-6-8-10;1-18-12-13-7-9-10(14-12)16(15-11(9)17)8-5-3-2-4-6-8/h4-12,21H,3,13-20H2,1-2H3,(H,30,31,32);4-9H,3H2,1-2H3;2-7H,1H3,(H,15,17)
• InChIKey: GEMZAIACXNAGNK-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 187.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.31
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;2-ethyl-6-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 2-ethyl-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;2-ethyl-6-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-3-one (CID 158232193) is 2-ethyl-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;2-ethyl-6-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 2-ethyl-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;2-ethyl-6-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 2-ethyl-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;2-ethyl-6-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-3-one is CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1ccccc1.CCn1c(=O)c2cnc(SC)nc2n1-c1ccccc1.CSc1ncc2c(=O)[nH]n(-c3ccccc3)c2n1.

What is the InChIKey of 2-ethyl-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;2-ethyl-6-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is GEMZAIACXNAGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O.C14H14N4OS.C12H10N4OS/c1-3-35-27(37)25-21-30-28(32-26(25)36(35)24-7-5-4-6-8-24)31-22-9-11-23(12-10-22)34-19-15-29(16-20-34)13-17-33(2)18-14-29;1-3-17-13(19)11-9-15-14(20-2)16-12(11)18(17)10-7-5-4-6-8-10;1-18-12-13-7-9-10(14-12)16(15-11(9)17)8-5-3-2-4-6-8/h4-12,21H,3,13-20H2,1-2H3,(H,30,31,32);4-9H,3H2,1-2H3;2-7H,1H3,(H,15,17).

What are the key properties of 2-ethyl-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;2-ethyl-6-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-3-one?

2-ethyl-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;2-ethyl-6-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 1042.31 g/mol, XLogP of 8.81, 10 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;2-ethyl-6-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 158232193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).