6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one

C64H74F6N16O4 — CID 161366144

About 6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one

6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 161366144) has the molecular formula C64H74F6N16O4 and a molecular weight of 1245.39 g/mol. Its IUPAC name is 6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 161366144
• Molecular Formula: C64H74F6N16O4
• Molecular Weight: 1245.39 g/mol
• Exact Mass: 1244.60
• IUPAC Name: 6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc([C@@](C)(O)C(F)(F)F)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc([C@](C)(O)C(F)(F)F)n1
• InChI: InChI=1S/2C32H37F3N8O2/c2*1-4-16-42-28(44)24-21-36-29(39-27(24)43(42)26-7-5-6-25(38-26)30(2,45)32(33,34)35)37-22-8-10-23(11-9-22)41-19-14-31(15-20-41)12-17-40(3)18-13-31/h2*4-11,21,45H,1,12-20H2,2-3H3,(H,36,37,39)/t2*30-/m10/s1
• InChIKey: VPVKGAUPHYSUAK-JRSORBERSA-N
• XLogP: 9.98
• TPSA: 208.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.39
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one (CID 161366144) is 6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc([C@@](C)(O)C(F)(F)F)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc([C@](C)(O)C(F)(F)F)n1.

What is the InChIKey of 6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is VPVKGAUPHYSUAK-JRSORBERSA-N. The full InChI is InChI=1S/2C32H37F3N8O2/c2*1-4-16-42-28(44)24-21-36-29(39-27(24)43(42)26-7-5-6-25(38-26)30(2,45)32(33,34)35)37-22-8-10-23(11-9-22)41-19-14-31(15-20-41)12-17-40(3)18-13-31/h2*4-11,21,45H,1,12-20H2,2-3H3,(H,36,37,39)/t2*30-/m10/s1.

What are the key properties of 6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?

6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 1245.39 g/mol, XLogP of 9.98, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one;6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 161366144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).