2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[2-[[(2S,4R)-4-methoxy-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C36H44FN7O3 — CID 146478435

About 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[2-[[(2S,4R)-4-methoxy-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[2-[[(2S,4R)-4-methoxy-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 146478435) has the molecular formula C36H44FN7O3 and a molecular weight of 641.79 g/mol. Its IUPAC name is 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[2-[[(2S,4R)-4-methoxy-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[2-[[(2S,4R)-4-methoxy-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 146478435
• Molecular Formula: C36H44FN7O3
• Molecular Weight: 641.79 g/mol
• Exact Mass: 641.35
• IUPAC Name: 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[2-[[(2S,4R)-4-methoxy-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: CO[C@H]1CN(C)[C@](C)(COc2nc3c(c(N4CCN(C(=O)/C=C/CF)[C@@H](CC#N)C4)n2)CCN(c2cccc4cccc(C)c24)C3)C1
• InChI: InChI=1S/C36H44FN7O3/c1-25-8-5-9-26-10-6-11-31(33(25)26)42-17-14-29-30(23-42)39-35(47-24-36(2)20-28(46-4)22-41(36)3)40-34(29)43-18-19-44(27(21-43)13-16-38)32(45)12-7-15-37/h5-12,27-28H,13-15,17-24H2,1-4H3/b12-7+/t27-,28+,36-/m0/s1
• InChIKey: IKIPUZBXYUTBOA-HIETZLJYSA-N
• XLogP: 4.45
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.79
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[2-[[(2S,4R)-4-methoxy-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[2-[[(2S,4R)-4-methoxy-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 146478435) is 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[2-[[(2S,4R)-4-methoxy-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[2-[[(2S,4R)-4-methoxy-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[2-[[(2S,4R)-4-methoxy-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is CO[C@H]1CN(C)[C@](C)(COc2nc3c(c(N4CCN(C(=O)/C=C/CF)[C@@H](CC#N)C4)n2)CCN(c2cccc4cccc(C)c24)C3)C1.

What is the InChIKey of 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[2-[[(2S,4R)-4-methoxy-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is IKIPUZBXYUTBOA-HIETZLJYSA-N. The full InChI is InChI=1S/C36H44FN7O3/c1-25-8-5-9-26-10-6-11-31(33(25)26)42-17-14-29-30(23-42)39-35(47-24-36(2)20-28(46-4)22-41(36)3)40-34(29)43-18-19-44(27(21-43)13-16-38)32(45)12-7-15-37/h5-12,27-28H,13-15,17-24H2,1-4H3/b12-7+/t27-,28+,36-/m0/s1.

What are the key properties of 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[2-[[(2S,4R)-4-methoxy-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[2-[[(2S,4R)-4-methoxy-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 641.79 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[2-[[(2S,4R)-4-methoxy-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146478435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).