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

C32H40N6O3S — CID 155726460

About 2-[4-[6-formyl-5-[2-[(2S)-4-methyl-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)-4-methyl-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 155726460) has the molecular formula C32H40N6O3S and a molecular weight of 588.78 g/mol. Its IUPAC name is 2-[4-[6-formyl-5-[2-[(2S)-4-methyl-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)-4-methyl-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: 155726460
• Molecular Formula: C32H40N6O3S
• Molecular Weight: 588.78 g/mol
• Exact Mass: 588.29
• IUPAC Name: 2-[4-[6-formyl-5-[2-[(2S)-4-methyl-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]2CC(C)c3ccccc3S2)CC1CC#N
• InChI: InChI=1S/C32H40N6O3S/c1-4-30(40)38-17-16-37(19-23(38)13-14-33)31-27(12-11-25-18-22(2)26-9-5-6-10-29(26)42-25)28(20-39)34-32(35-31)41-21-24-8-7-15-36(24)3/h4-6,9-10,20,22-25H,1,7-8,11-13,15-19,21H2,2-3H3/t22?,23?,24?,25-/m0/s1
• InChIKey: SDXLEUMYPXXXPQ-DGGBHQDZSA-N
• XLogP: 4.48
• TPSA: 102.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.78
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-4-methyl-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)-4-methyl-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 155726460) is 2-[4-[6-formyl-5-[2-[(2S)-4-methyl-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)-4-methyl-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)-4-methyl-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]2CC(C)c3ccccc3S2)CC1CC#N.

What is the InChIKey of 2-[4-[6-formyl-5-[2-[(2S)-4-methyl-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 SDXLEUMYPXXXPQ-DGGBHQDZSA-N. The full InChI is InChI=1S/C32H40N6O3S/c1-4-30(40)38-17-16-37(19-23(38)13-14-33)31-27(12-11-25-18-22(2)26-9-5-6-10-29(26)42-25)28(20-39)34-32(35-31)41-21-24-8-7-15-36(24)3/h4-6,9-10,20,22-25H,1,7-8,11-13,15-19,21H2,2-3H3/t22?,23?,24?,25-/m0/s1.

What are the key properties of 2-[4-[6-formyl-5-[2-[(2S)-4-methyl-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)-4-methyl-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 588.78 g/mol, XLogP of 4.48, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-formyl-5-[2-[(2S)-4-methyl-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 155726460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).