2-[(2S)-4-[6-(5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C30H37FN8O2 — CID 166056871

About 2-[(2S)-4-[6-(5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[6-(5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 166056871) has the molecular formula C30H37FN8O2 and a molecular weight of 560.68 g/mol. Its IUPAC name is 2-[(2S)-4-[6-(5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[6-(5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 166056871
• Molecular Formula: C30H37FN8O2
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.30
• IUPAC Name: 2-[(2S)-4-[6-(5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCN3CCCC3C)nc3c2CN(C2CCc4cc(N)cc(F)c42)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C30H37FN8O2/c1-3-27(40)39-12-11-36(15-22(39)8-9-32)29-23-16-38(26-7-6-20-13-21(33)14-24(31)28(20)26)17-25(23)34-30(35-29)41-18-37-10-4-5-19(37)2/h3,13-14,19,22,26H,1,4-8,10-12,15-18,33H2,2H3/t19?,22-,26?/m0/s1
• InChIKey: NXXNSKWLYYHYRS-YVLJNVBMSA-N
• XLogP: 3.14
• TPSA: 114.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[6-(5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[6-(5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 166056871) is 2-[(2S)-4-[6-(5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[6-(5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[6-(5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCN3CCCC3C)nc3c2CN(C2CCc4cc(N)cc(F)c42)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[6-(5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is NXXNSKWLYYHYRS-YVLJNVBMSA-N. The full InChI is InChI=1S/C30H37FN8O2/c1-3-27(40)39-12-11-36(15-22(39)8-9-32)29-23-16-38(26-7-6-20-13-21(33)14-24(31)28(20)26)17-25(23)34-30(35-29)41-18-37-10-4-5-19(37)2/h3,13-14,19,22,26H,1,4-8,10-12,15-18,33H2,2H3/t19?,22-,26?/m0/s1.

What are the key properties of 2-[(2S)-4-[6-(5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[6-(5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 560.68 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[6-(5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 166056871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).