2-[4-[6-formyl-5-[2-[(2S)-7-methoxy-3,4-dihydro-2H-thiochromen-2-yl]ethyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C32H40N6O4S — CID 155726862

About 2-[4-[6-formyl-5-[2-[(2S)-7-methoxy-3,4-dihydro-2H-thiochromen-2-yl]ethyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[6-formyl-5-[2-[(2S)-7-methoxy-3,4-dihydro-2H-thiochromen-2-yl]ethyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155726862) has the molecular formula C32H40N6O4S and a molecular weight of 604.78 g/mol. Its IUPAC name is 2-[4-[6-formyl-5-[2-[(2S)-7-methoxy-3,4-dihydro-2H-thiochromen-2-yl]ethyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[6-formyl-5-[2-[(2S)-7-methoxy-3,4-dihydro-2H-thiochromen-2-yl]ethyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155726862
• Molecular Formula: C32H40N6O4S
• Molecular Weight: 604.78 g/mol
• Exact Mass: 604.28
• IUPAC Name: 2-[4-[6-formyl-5-[2-[(2S)-7-methoxy-3,4-dihydro-2H-thiochromen-2-yl]ethyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc(C=O)c2CC[C@H]2CCc3ccc(OC)cc3S2)CC1CC#N
• InChI: InChI=1S/C32H40N6O4S/c1-4-30(40)38-17-16-37(19-23(38)13-14-33)31-27(12-11-26-10-8-22-7-9-25(41-3)18-29(22)43-26)28(20-39)34-32(35-31)42-21-24-6-5-15-36(24)2/h4,7,9,18,20,23-24,26H,1,5-6,8,10-13,15-17,19,21H2,2-3H3/t23?,24?,26-/m1/s1
• InChIKey: IYPGAOPPEQOEGR-YIQFJJPYSA-N
• XLogP: 3.93
• TPSA: 111.89 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.78
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-formyl-5-[2-[(2S)-7-methoxy-3,4-dihydro-2H-thiochromen-2-yl]ethyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[6-formyl-5-[2-[(2S)-7-methoxy-3,4-dihydro-2H-thiochromen-2-yl]ethyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155726862) is 2-[4-[6-formyl-5-[2-[(2S)-7-methoxy-3,4-dihydro-2H-thiochromen-2-yl]ethyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[6-formyl-5-[2-[(2S)-7-methoxy-3,4-dihydro-2H-thiochromen-2-yl]ethyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[6-formyl-5-[2-[(2S)-7-methoxy-3,4-dihydro-2H-thiochromen-2-yl]ethyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc(C=O)c2CC[C@H]2CCc3ccc(OC)cc3S2)CC1CC#N.

What is the InChIKey of 2-[4-[6-formyl-5-[2-[(2S)-7-methoxy-3,4-dihydro-2H-thiochromen-2-yl]ethyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is IYPGAOPPEQOEGR-YIQFJJPYSA-N. The full InChI is InChI=1S/C32H40N6O4S/c1-4-30(40)38-17-16-37(19-23(38)13-14-33)31-27(12-11-26-10-8-22-7-9-25(41-3)18-29(22)43-26)28(20-39)34-32(35-31)42-21-24-6-5-15-36(24)2/h4,7,9,18,20,23-24,26H,1,5-6,8,10-13,15-17,19,21H2,2-3H3/t23?,24?,26-/m1/s1.

What are the key properties of 2-[4-[6-formyl-5-[2-[(2S)-7-methoxy-3,4-dihydro-2H-thiochromen-2-yl]ethyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[6-formyl-5-[2-[(2S)-7-methoxy-3,4-dihydro-2H-thiochromen-2-yl]ethyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 604.78 g/mol, XLogP of 3.93, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-formyl-5-[2-[(2S)-7-methoxy-3,4-dihydro-2H-thiochromen-2-yl]ethyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155726862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).