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

C31H35N7O2S — CID 167139307

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

2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 167139307) has the molecular formula C31H35N7O2S and a molecular weight of 569.74 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 167139307
• Molecular Formula: C31H35N7O2S
• Molecular Weight: 569.74 g/mol
• Exact Mass: 569.26
• IUPAC Name: 2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4cccc5c4CCCS5)cnc23)C[C@@H]1CC#N
• InChI: InChI=1S/C31H35N7O2S/c1-3-28(39)38-15-14-37(19-22(38)11-12-32)30-29-26(34-31(35-30)40-20-23-7-5-13-36(23)2)17-21(18-33-29)24-8-4-10-27-25(24)9-6-16-41-27/h3-4,8,10,17-18,22-23H,1,5-7,9,11,13-16,19-20H2,2H3/t22-,23-/m0/s1
• InChIKey: DRRDHVLNIAAYHN-GOTSBHOMSA-N
• XLogP: 4.32
• TPSA: 98.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.74
LogP ≤ 5	4.32
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-(3,4-dihydro-2H-thiochromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 167139307) is 2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4cccc5c4CCCS5)cnc23)C[C@@H]1CC#N.

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

The InChIKey is DRRDHVLNIAAYHN-GOTSBHOMSA-N. The full InChI is InChI=1S/C31H35N7O2S/c1-3-28(39)38-15-14-37(19-22(38)11-12-32)30-29-26(34-31(35-30)40-20-23-7-5-13-36(23)2)17-21(18-33-29)24-8-4-10-27-25(24)9-6-16-41-27/h3-4,8,10,17-18,22-23H,1,5-7,9,11,13-16,19-20H2,2H3/t22-,23-/m0/s1.

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

2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 569.74 g/mol, XLogP of 4.32, 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-(3,4-dihydro-2H-thiochromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 167139307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).