(7R)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-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

C34H38FN9O3 — CID 178044827

About (7R)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-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-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-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 178044827) has the molecular formula C34H38FN9O3 and a molecular weight of 639.74 g/mol. Its IUPAC name is (7R)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-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-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-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: 178044827
• Molecular Formula: C34H38FN9O3
• Molecular Weight: 639.74 g/mol
• Exact Mass: 639.31
• IUPAC Name: (7R)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-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](Oc1nc(-c2noc3c2CCC[C@@]32CCCc3ccc(N)c(C#N)c32)nc2c1cnn2[C@@H]1CNC12COC2)[C@@H]1C[C@@H](F)CN1C
• InChI: InChI=1S/C34H38FN9O3/c1-18(25-11-20(35)15-43(25)2)46-32-23-13-39-44(26-14-38-34(26)16-45-17-34)31(23)40-30(41-32)28-21-6-4-10-33(29(21)47-42-28)9-3-5-19-7-8-24(37)22(12-36)27(19)33/h7-8,13,18,20,25-26,38H,3-6,9-11,14-17,37H2,1-2H3/t18-,20+,25-,26+,33+/m0/s1
• InChIKey: GZWQLNMIOFTFGP-LBFMCOODSA-N
• XLogP: 3.62
• TPSA: 153.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.74
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-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-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-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 178044827) is (7R)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-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-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-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-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-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](Oc1nc(-c2noc3c2CCC[C@@]32CCCc3ccc(N)c(C#N)c32)nc2c1cnn2[C@@H]1CNC12COC2)[C@@H]1C[C@@H](F)CN1C.

What is the InChIKey of (7R)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-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 GZWQLNMIOFTFGP-LBFMCOODSA-N. The full InChI is InChI=1S/C34H38FN9O3/c1-18(25-11-20(35)15-43(25)2)46-32-23-13-39-44(26-14-38-34(26)16-45-17-34)31(23)40-30(41-32)28-21-6-4-10-33(29(21)47-42-28)9-3-5-19-7-8-24(37)22(12-36)27(19)33/h7-8,13,18,20,25-26,38H,3-6,9-11,14-17,37H2,1-2H3/t18-,20+,25-,26+,33+/m0/s1.

What are the key properties of (7R)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-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-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-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 639.74 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-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 178044827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).