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

C36H37N11O2 — CID 178044949

About (7R)-2'-amino-3-[4-(6-methyl-7-oxopyrazolo[3,4-c]pyridin-2-yl)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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-[4-(6-methyl-7-oxopyrazolo[3,4-c]pyridin-2-yl)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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 178044949) has the molecular formula C36H37N11O2 and a molecular weight of 655.77 g/mol. Its IUPAC name is (7R)-2'-amino-3-[4-(6-methyl-7-oxopyrazolo[3,4-c]pyridin-2-yl)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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-[4-(6-methyl-7-oxopyrazolo[3,4-c]pyridin-2-yl)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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: 178044949
• Molecular Formula: C36H37N11O2
• Molecular Weight: 655.77 g/mol
• Exact Mass: 655.31
• IUPAC Name: (7R)-2'-amino-3-[4-(6-methyl-7-oxopyrazolo[3,4-c]pyridin-2-yl)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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(-n3cc4ccn(C)c(=O)c4n3)nc(-c3noc4c3CCC[C@@]43CCCc4ccc(N)c(C#N)c43)nc21
• InChI: InChI=1S/C36H37N11O2/c1-20(27-9-6-15-44(27)2)47-34-25(18-39-47)33(46-19-22-12-16-45(3)35(48)29(22)42-46)40-32(41-34)30-23-8-5-14-36(31(23)49-43-30)13-4-7-21-10-11-26(38)24(17-37)28(21)36/h10-12,16,18-20,27H,4-9,13-15,38H2,1-3H3/t20-,27-,36+/m0/s1
• InChIKey: QPVJAYNLIOKZTR-GJIBYGLOSA-N
• XLogP: 4.59
• TPSA: 162.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.77
LogP ≤ 5	4.59
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-[4-(6-methyl-7-oxopyrazolo[3,4-c]pyridin-2-yl)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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-[4-(6-methyl-7-oxopyrazolo[3,4-c]pyridin-2-yl)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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 178044949) is (7R)-2'-amino-3-[4-(6-methyl-7-oxopyrazolo[3,4-c]pyridin-2-yl)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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-[4-(6-methyl-7-oxopyrazolo[3,4-c]pyridin-2-yl)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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-[4-(6-methyl-7-oxopyrazolo[3,4-c]pyridin-2-yl)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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(-n3cc4ccn(C)c(=O)c4n3)nc(-c3noc4c3CCC[C@@]43CCCc4ccc(N)c(C#N)c43)nc21.

What is the InChIKey of (7R)-2'-amino-3-[4-(6-methyl-7-oxopyrazolo[3,4-c]pyridin-2-yl)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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 QPVJAYNLIOKZTR-GJIBYGLOSA-N. The full InChI is InChI=1S/C36H37N11O2/c1-20(27-9-6-15-44(27)2)47-34-25(18-39-47)33(46-19-22-12-16-45(3)35(48)29(22)42-46)40-32(41-34)30-23-8-5-14-36(31(23)49-43-30)13-4-7-21-10-11-26(38)24(17-37)28(21)36/h10-12,16,18-20,27H,4-9,13-15,38H2,1-3H3/t20-,27-,36+/m0/s1.

What are the key properties of (7R)-2'-amino-3-[4-(6-methyl-7-oxopyrazolo[3,4-c]pyridin-2-yl)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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-[4-(6-methyl-7-oxopyrazolo[3,4-c]pyridin-2-yl)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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 655.77 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2'-amino-3-[4-(6-methyl-7-oxopyrazolo[3,4-c]pyridin-2-yl)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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 178044949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).