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

C32H42N6O4 — CID 155726778

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

2-[4-[5-[2-[(2S)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]ethyl]-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155726778) has the molecular formula C32H42N6O4 and a molecular weight of 574.73 g/mol. Its IUPAC name is 2-[4-[5-[2-[(2S)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]ethyl]-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[5-[2-[(2S)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]ethyl]-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155726778
• Molecular Formula: C32H42N6O4
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.33
• IUPAC Name: 2-[4-[5-[2-[(2S)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]ethyl]-6-methyl-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)c2CC[C@H]2CCc3ccc(OC)cc3O2)CC1CC#N
• InChI: InChI=1S/C32H42N6O4/c1-5-30(39)38-18-17-37(20-24(38)14-15-33)31-28(22(2)34-32(35-31)41-21-25-7-6-16-36(25)3)13-12-26-10-8-23-9-11-27(40-4)19-29(23)42-26/h5,9,11,19,24-26H,1,6-8,10,12-14,16-18,20-21H2,2-4H3/t24?,25?,26-/m1/s1
• InChIKey: LMWQGMUOUHIZOB-NRUKRLKBSA-N
• XLogP: 3.71
• TPSA: 104.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	3.71
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-[4-[5-[2-[(2S)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]ethyl]-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[5-[2-[(2S)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]ethyl]-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155726778) is 2-[4-[5-[2-[(2S)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]ethyl]-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[4-[5-[2-[(2S)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]ethyl]-6-methyl-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)c2CC[C@H]2CCc3ccc(OC)cc3O2)CC1CC#N.

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

The InChIKey is LMWQGMUOUHIZOB-NRUKRLKBSA-N. The full InChI is InChI=1S/C32H42N6O4/c1-5-30(39)38-18-17-37(20-24(38)14-15-33)31-28(22(2)34-32(35-31)41-21-25-7-6-16-36(25)3)13-12-26-10-8-23-9-11-27(40-4)19-29(23)42-26/h5,9,11,19,24-26H,1,6-8,10,12-14,16-18,20-21H2,2-4H3/t24?,25?,26-/m1/s1.

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

2-[4-[5-[2-[(2S)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]ethyl]-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 574.73 g/mol, XLogP of 3.71, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[2-[(2S)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]ethyl]-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155726778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).