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

C31H34FN7O2S — CID 167140432

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

2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 167140432) has the molecular formula C31H34FN7O2S and a molecular weight of 587.73 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[2,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-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[2,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 167140432
• Molecular Formula: C31H34FN7O2S
• Molecular Weight: 587.73 g/mol
• Exact Mass: 587.25
• IUPAC Name: 2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3nc(-c4cccc5c4CCCS5)ccc23)C[C@@H]1CC#N
• InChI: InChI=1S/C31H34FN7O2S/c1-20(32)30(40)39-16-15-38(18-21(39)12-13-33)29-25-10-11-26(23-7-3-9-27-24(23)8-5-17-42-27)34-28(25)35-31(36-29)41-19-22-6-4-14-37(22)2/h3,7,9-11,21-22H,1,4-6,8,12,14-19H2,2H3/t21-,22-/m0/s1
• InChIKey: VKOSYVVWIWJDEV-VXKWHMMOSA-N
• XLogP: 4.62
• 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	587.73
LogP ≤ 5	4.62
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[2,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-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[2,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 167140432) is 2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-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[2,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-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[2,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3nc(-c4cccc5c4CCCS5)ccc23)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[2,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is VKOSYVVWIWJDEV-VXKWHMMOSA-N. The full InChI is InChI=1S/C31H34FN7O2S/c1-20(32)30(40)39-16-15-38(18-21(39)12-13-33)29-25-10-11-26(23-7-3-9-27-24(23)8-5-17-42-27)34-28(25)35-31(36-29)41-19-22-6-4-14-37(22)2/h3,7,9-11,21-22H,1,4-6,8,12,14-19H2,2H3/t21-,22-/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[2,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 587.73 g/mol, XLogP of 4.62, 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[2,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 167140432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).