2-[(2S)-4-[7-(7-fluoro-1-benzothiophen-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C30H34FN7O2S — CID 166819441

About 2-[(2S)-4-[7-(7-fluoro-1-benzothiophen-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(7-fluoro-1-benzothiophen-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 166819441) has the molecular formula C30H34FN7O2S and a molecular weight of 575.71 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(7-fluoro-1-benzothiophen-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(7-fluoro-1-benzothiophen-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 166819441
• Molecular Formula: C30H34FN7O2S
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.25
• IUPAC Name: 2-[(2S)-4-[7-(7-fluoro-1-benzothiophen-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccc(F)c4sccc24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C30H34FN7O2S/c1-3-27(39)38-15-14-37(17-20(38)8-11-32)29-22-9-13-36(26-7-6-24(31)28-23(26)10-16-41-28)18-25(22)33-30(34-29)40-19-21-5-4-12-35(21)2/h3,6-7,10,16,20-21H,1,4-5,8-9,12-15,17-19H2,2H3/t20-,21-/m0/s1
• InChIKey: CVYDUJDRMPFOCQ-SFTDATJTSA-N
• XLogP: 3.98
• TPSA: 88.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	3.98
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)-4-[7-(7-fluoro-1-benzothiophen-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(7-fluoro-1-benzothiophen-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 166819441) is 2-[(2S)-4-[7-(7-fluoro-1-benzothiophen-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(7-fluoro-1-benzothiophen-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(7-fluoro-1-benzothiophen-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccc(F)c4sccc24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(7-fluoro-1-benzothiophen-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is CVYDUJDRMPFOCQ-SFTDATJTSA-N. The full InChI is InChI=1S/C30H34FN7O2S/c1-3-27(39)38-15-14-37(17-20(38)8-11-32)29-22-9-13-36(26-7-6-24(31)28-23(26)10-16-41-28)18-25(22)33-30(34-29)40-19-21-5-4-12-35(21)2/h3,6-7,10,16,20-21H,1,4-5,8-9,12-15,17-19H2,2H3/t20-,21-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(7-fluoro-1-benzothiophen-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(7-fluoro-1-benzothiophen-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 575.71 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(7-fluoro-1-benzothiophen-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 166819441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).