2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-5-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

C31H39N7O2S — CID 166819457

About 2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-5-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-(3,4-dihydro-2H-thiochromen-5-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 166819457) has the molecular formula C31H39N7O2S and a molecular weight of 573.77 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-5-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-(3,4-dihydro-2H-thiochromen-5-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: 166819457
• Molecular Formula: C31H39N7O2S
• Molecular Weight: 573.77 g/mol
• Exact Mass: 573.29
• IUPAC Name: 2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-5-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(c2cccc4c2CCCS4)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C31H39N7O2S/c1-3-29(39)38-17-16-37(19-22(38)11-13-32)30-24-12-15-36(27-9-4-10-28-25(27)8-6-18-41-28)20-26(24)33-31(34-30)40-21-23-7-5-14-35(23)2/h3-4,9-10,22-23H,1,5-8,11-12,14-21H2,2H3/t22-,23-/m0/s1
• InChIKey: ZLHLSAOKUNXOOA-GOTSBHOMSA-N
• XLogP: 3.67
• 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	573.77
LogP ≤ 5	3.67
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]-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-(3,4-dihydro-2H-thiochromen-5-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 166819457) is 2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-5-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-(3,4-dihydro-2H-thiochromen-5-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-(3,4-dihydro-2H-thiochromen-5-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(c2cccc4c2CCCS4)C3)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]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is ZLHLSAOKUNXOOA-GOTSBHOMSA-N. The full InChI is InChI=1S/C31H39N7O2S/c1-3-29(39)38-17-16-37(19-22(38)11-13-32)30-24-12-15-36(27-9-4-10-28-25(27)8-6-18-41-28)20-26(24)33-31(34-30)40-21-23-7-5-14-35(23)2/h3-4,9-10,22-23H,1,5-8,11-12,14-21H2,2H3/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]-6,8-dihydro-5H-pyrido[3,4-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]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 573.77 g/mol, XLogP of 3.67, 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]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 166819457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).