[2-[3-amino-6-fluoro-4-(1-methoxyspiro[2-oxabicyclo[1.1.0]butane-4,3'-pyrrolidine]-1'-yl)-2-methylphenyl]-7-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C34H35FN6O3 — CID 142600128

About [2-[3-amino-6-fluoro-4-(1-methoxyspiro[2-oxabicyclo[1.1.0]butane-4,3'-pyrrolidine]-1'-yl)-2-methylphenyl]-7-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[2-[3-amino-6-fluoro-4-(1-methoxyspiro[2-oxabicyclo[1.1.0]butane-4,3'-pyrrolidine]-1'-yl)-2-methylphenyl]-7-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 142600128) has the molecular formula C34H35FN6O3 and a molecular weight of 594.69 g/mol. Its IUPAC name is [2-[3-amino-6-fluoro-4-(1-methoxyspiro[2-oxabicyclo[1.1.0]butane-4,3'-pyrrolidine]-1'-yl)-2-methylphenyl]-7-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: [2-[3-amino-6-fluoro-4-(1-methoxyspiro[2-oxabicyclo[1.1.0]butane-4,3'-pyrrolidine]-1'-yl)-2-methylphenyl]-7-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 142600128
• Molecular Formula: C34H35FN6O3
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.28
• IUPAC Name: [2-[3-amino-6-fluoro-4-(1-methoxyspiro[2-oxabicyclo[1.1.0]butane-4,3'-pyrrolidine]-1'-yl)-2-methylphenyl]-7-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: COC12OC1C21CCN(c2cc(F)c(-c3cc4nc(C(=O)N5CCc6ccccc6[C@H]5C)cc(C5CC5)n4n3)c(C)c2N)C1
• InChI: InChI=1S/C34H35FN6O3/c1-18-29(23(35)14-27(30(18)36)39-13-11-33(17-39)32-34(33,43-3)44-32)24-16-28-37-25(15-26(21-8-9-21)41(28)38-24)31(42)40-12-10-20-6-4-5-7-22(20)19(40)2/h4-7,14-16,19,21,32H,8-13,17,36H2,1-3H3/t19-,32?,33?,34?/m1/s1
• InChIKey: FNSRZPCLZOIOPW-MZIVPPSVSA-N
• XLogP: 5.01
• TPSA: 101.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-amino-6-fluoro-4-(1-methoxyspiro[2-oxabicyclo[1.1.0]butane-4,3'-pyrrolidine]-1'-yl)-2-methylphenyl]-7-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of [2-[3-amino-6-fluoro-4-(1-methoxyspiro[2-oxabicyclo[1.1.0]butane-4,3'-pyrrolidine]-1'-yl)-2-methylphenyl]-7-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 142600128) is [2-[3-amino-6-fluoro-4-(1-methoxyspiro[2-oxabicyclo[1.1.0]butane-4,3'-pyrrolidine]-1'-yl)-2-methylphenyl]-7-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for [2-[3-amino-6-fluoro-4-(1-methoxyspiro[2-oxabicyclo[1.1.0]butane-4,3'-pyrrolidine]-1'-yl)-2-methylphenyl]-7-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for [2-[3-amino-6-fluoro-4-(1-methoxyspiro[2-oxabicyclo[1.1.0]butane-4,3'-pyrrolidine]-1'-yl)-2-methylphenyl]-7-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COC12OC1C21CCN(c2cc(F)c(-c3cc4nc(C(=O)N5CCc6ccccc6[C@H]5C)cc(C5CC5)n4n3)c(C)c2N)C1.

What is the InChIKey of [2-[3-amino-6-fluoro-4-(1-methoxyspiro[2-oxabicyclo[1.1.0]butane-4,3'-pyrrolidine]-1'-yl)-2-methylphenyl]-7-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is FNSRZPCLZOIOPW-MZIVPPSVSA-N. The full InChI is InChI=1S/C34H35FN6O3/c1-18-29(23(35)14-27(30(18)36)39-13-11-33(17-39)32-34(33,43-3)44-32)24-16-28-37-25(15-26(21-8-9-21)41(28)38-24)31(42)40-12-10-20-6-4-5-7-22(20)19(40)2/h4-7,14-16,19,21,32H,8-13,17,36H2,1-3H3/t19-,32?,33?,34?/m1/s1.

What are the key properties of [2-[3-amino-6-fluoro-4-(1-methoxyspiro[2-oxabicyclo[1.1.0]butane-4,3'-pyrrolidine]-1'-yl)-2-methylphenyl]-7-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

[2-[3-amino-6-fluoro-4-(1-methoxyspiro[2-oxabicyclo[1.1.0]butane-4,3'-pyrrolidine]-1'-yl)-2-methylphenyl]-7-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 594.69 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-amino-6-fluoro-4-(1-methoxyspiro[2-oxabicyclo[1.1.0]butane-4,3'-pyrrolidine]-1'-yl)-2-methylphenyl]-7-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 142600128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).