(7R)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-[7-oxo-6-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

C39H43N11O3 — CID 178044150

About (7R)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-[7-oxo-6-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

(7R)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-[7-oxo-6-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 178044150) has the molecular formula C39H43N11O3 and a molecular weight of 713.85 g/mol. Its IUPAC name is (7R)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-[7-oxo-6-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

Molecular Properties

• Compound Name: (7R)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-[7-oxo-6-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 178044150
• Molecular Formula: C39H43N11O3
• Molecular Weight: 713.85 g/mol
• Exact Mass: 713.36
• IUPAC Name: (7R)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-[7-oxo-6-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• SMILES: C[C@@H]([C@@H]1CCCN1C)n1ncc2c(-n3cc4c(n3)C(=O)N([C@H]3CCOC3)CC4)nc(-c3noc4c3CCC[C@@]43CCCc4ccc(N)c(C#N)c43)nc21
• InChI: InChI=1S/C39H43N11O3/c1-22(30-8-5-15-47(30)2)50-37-28(19-42-50)36(49-20-24-11-16-48(25-12-17-52-21-25)38(51)32(24)45-49)43-35(44-37)33-26-7-4-14-39(34(26)53-46-33)13-3-6-23-9-10-29(41)27(18-40)31(23)39/h9-10,19-20,22,25,30H,3-8,11-17,21,41H2,1-2H3/t22-,25-,30-,39+/m0/s1
• InChIKey: FJKGPYKVOFGMJF-BDIKEVQRSA-N
• XLogP: 4.52
• TPSA: 170.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.85
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-[7-oxo-6-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The IUPAC name of (7R)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-[7-oxo-6-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 178044150) is (7R)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-[7-oxo-6-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

What is the SMILES notation for (7R)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-[7-oxo-6-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The canonical SMILES for (7R)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-[7-oxo-6-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is C[C@@H]([C@@H]1CCCN1C)n1ncc2c(-n3cc4c(n3)C(=O)N([C@H]3CCOC3)CC4)nc(-c3noc4c3CCC[C@@]43CCCc4ccc(N)c(C#N)c43)nc21.

What is the InChIKey of (7R)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-[7-oxo-6-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The InChIKey is FJKGPYKVOFGMJF-BDIKEVQRSA-N. The full InChI is InChI=1S/C39H43N11O3/c1-22(30-8-5-15-47(30)2)50-37-28(19-42-50)36(49-20-24-11-16-48(25-12-17-52-21-25)38(51)32(24)45-49)43-35(44-37)33-26-7-4-14-39(34(26)53-46-33)13-3-6-23-9-10-29(41)27(18-40)31(23)39/h9-10,19-20,22,25,30H,3-8,11-17,21,41H2,1-2H3/t22-,25-,30-,39+/m0/s1.

What are the key properties of (7R)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-[7-oxo-6-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

(7R)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-[7-oxo-6-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile has a molecular weight of 713.85 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-[7-oxo-6-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 178044150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).