2-fluoro-1-[4-[6-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C29H38FN7O2 — CID 166818531

About 2-fluoro-1-[4-[6-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[4-[6-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166818531) has the molecular formula C29H38FN7O2 and a molecular weight of 535.67 g/mol. Its IUPAC name is 2-fluoro-1-[4-[6-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-fluoro-1-[4-[6-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 166818531
• Molecular Formula: C29H38FN7O2
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.31
• IUPAC Name: 2-fluoro-1-[4-[6-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(c2cccc4c2CCN(C)C4)C3)CC1
• InChI: InChI=1S/C29H38FN7O2/c1-20(30)28(38)36-14-12-35(13-15-36)27-24-17-37(26-8-4-6-21-16-33(2)11-9-23(21)26)18-25(24)31-29(32-27)39-19-22-7-5-10-34(22)3/h4,6,8,22H,1,5,7,9-19H2,2-3H3/t22-/m0/s1
• InChIKey: CZHMCHZVSOJHPM-QFIPXVFZSA-N
• XLogP: 2.59
• TPSA: 68.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-[6-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 2-fluoro-1-[4-[6-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 166818531) is 2-fluoro-1-[4-[6-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 2-fluoro-1-[4-[6-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 2-fluoro-1-[4-[6-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(c2cccc4c2CCN(C)C4)C3)CC1.

What is the InChIKey of 2-fluoro-1-[4-[6-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is CZHMCHZVSOJHPM-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H38FN7O2/c1-20(30)28(38)36-14-12-35(13-15-36)27-24-17-37(26-8-4-6-21-16-33(2)11-9-23(21)26)18-25(24)31-29(32-27)39-19-22-7-5-10-34(22)3/h4,6,8,22H,1,5,7,9-19H2,2-3H3/t22-/m0/s1.

What are the key properties of 2-fluoro-1-[4-[6-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

2-fluoro-1-[4-[6-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 535.67 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[4-[6-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166818531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).