2-[(2S)-4-[7-(1-benzothiophen-7-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

C30H35N7O2S — CID 166819505

About 2-[(2S)-4-[7-(1-benzothiophen-7-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-(1-benzothiophen-7-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 166819505) has the molecular formula C30H35N7O2S and a molecular weight of 557.72 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(1-benzothiophen-7-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-(1-benzothiophen-7-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: 166819505
• Molecular Formula: C30H35N7O2S
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.26
• IUPAC Name: 2-[(2S)-4-[7-(1-benzothiophen-7-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(c2cccc4ccsc24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C30H35N7O2S/c1-3-27(38)37-16-15-36(18-22(37)9-12-31)29-24-10-14-35(26-8-4-6-21-11-17-40-28(21)26)19-25(24)32-30(33-29)39-20-23-7-5-13-34(23)2/h3-4,6,8,11,17,22-23H,1,5,7,9-10,13-16,18-20H2,2H3/t22-,23-/m0/s1
• InChIKey: INCMNVHYOYUEBF-GOTSBHOMSA-N
• XLogP: 3.84
• TPSA: 88.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	3.84
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-(1-benzothiophen-7-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-(1-benzothiophen-7-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 166819505) is 2-[(2S)-4-[7-(1-benzothiophen-7-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-(1-benzothiophen-7-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-(1-benzothiophen-7-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(c2cccc4ccsc24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(1-benzothiophen-7-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 INCMNVHYOYUEBF-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H35N7O2S/c1-3-27(38)37-16-15-36(18-22(37)9-12-31)29-24-10-14-35(26-8-4-6-21-11-17-40-28(21)26)19-25(24)32-30(33-29)39-20-23-7-5-13-34(23)2/h3-4,6,8,11,17,22-23H,1,5,7,9-10,13-16,18-20H2,2H3/t22-,23-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(1-benzothiophen-7-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-(1-benzothiophen-7-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 557.72 g/mol, XLogP of 3.84, 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-(1-benzothiophen-7-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 166819505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).