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

C30H29F2N7O2S — CID 170360831

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

2-[(2S)-4-[8-fluoro-7-(4-fluoro-1-benzothiophen-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 170360831) has the molecular formula C30H29F2N7O2S and a molecular weight of 589.67 g/mol. Its IUPAC name is 2-[(2S)-4-[8-fluoro-7-(4-fluoro-1-benzothiophen-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[8-fluoro-7-(4-fluoro-1-benzothiophen-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 170360831
• Molecular Formula: C30H29F2N7O2S
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.21
• IUPAC Name: 2-[(2S)-4-[8-fluoro-7-(4-fluoro-1-benzothiophen-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4ccc(F)c5ccsc45)ncc23)C[C@@H]1CC#N
• InChI: InChI=1S/C30H29F2N7O2S/c1-3-24(40)39-13-12-38(16-18(39)8-10-33)29-22-15-34-26(21-6-7-23(31)20-9-14-42-28(20)21)25(32)27(22)35-30(36-29)41-17-19-5-4-11-37(19)2/h3,6-7,9,14-15,18-19H,1,4-5,8,11-13,16-17H2,2H3/t18-,19-/m0/s1
• InChIKey: RMVMJGCJUCWEAA-OALUTQOASA-N
• XLogP: 4.77
• TPSA: 98.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	4.77
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-[8-fluoro-7-(4-fluoro-1-benzothiophen-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[8-fluoro-7-(4-fluoro-1-benzothiophen-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 170360831) is 2-[(2S)-4-[8-fluoro-7-(4-fluoro-1-benzothiophen-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-4-[8-fluoro-7-(4-fluoro-1-benzothiophen-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4ccc(F)c5ccsc45)ncc23)C[C@@H]1CC#N.

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

The InChIKey is RMVMJGCJUCWEAA-OALUTQOASA-N. The full InChI is InChI=1S/C30H29F2N7O2S/c1-3-24(40)39-13-12-38(16-18(39)8-10-33)29-22-15-34-26(21-6-7-23(31)20-9-14-42-28(20)21)25(32)27(22)35-30(36-29)41-17-19-5-4-11-37(19)2/h3,6-7,9,14-15,18-19H,1,4-5,8,11-13,16-17H2,2H3/t18-,19-/m0/s1.

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

2-[(2S)-4-[8-fluoro-7-(4-fluoro-1-benzothiophen-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 589.67 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[8-fluoro-7-(4-fluoro-1-benzothiophen-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 170360831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).