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

C32H37F3N8O2 — CID 152893916

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-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 152893916) has the molecular formula C32H37F3N8O2 and a molecular weight of 622.70 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.

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
• PubChem CID: 152893916
• Molecular Formula: C32H37F3N8O2
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.30
• 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
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc([C@](C)(O)C(F)(F)F)n1
• InChI: InChI=1S/C32H37F3N8O2/c1-4-16-42-28(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/h4-11,21,45H,1,12-20H2,2-3H3,(H,36,37,39)/t30-/m0/s1
• InChIKey: UDZDBPDXPUMHQE-PMERELPUSA-N
• XLogP: 4.99
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.70
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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?

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 (CID 152893916) 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.

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?

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 is 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?

The InChIKey is UDZDBPDXPUMHQE-PMERELPUSA-N. The full InChI is InChI=1S/C32H37F3N8O2/c1-4-16-42-28(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/h4-11,21,45H,1,12-20H2,2-3H3,(H,36,37,39)/t30-/m0/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-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 622.70 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 152893916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).