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

C32H42N6O4 — CID 155726647

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

2-[4-[5-ethyl-6-[[(2R)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155726647) has the molecular formula C32H42N6O4 and a molecular weight of 574.73 g/mol. Its IUPAC name is 2-[4-[5-ethyl-6-[[(2R)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[5-ethyl-6-[[(2R)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155726647
• Molecular Formula: C32H42N6O4
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.33
• IUPAC Name: 2-[4-[5-ethyl-6-[[(2R)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]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[C@H]3CCc4ccc(OC)cc4O3)c2CC)CC1CC#N
• InChI: InChI=1S/C32H42N6O4/c1-5-27-28(18-26-12-10-22-9-11-25(40-4)19-29(22)42-26)34-32(41-21-24-8-7-15-36(24)3)35-31(27)37-16-17-38(30(39)6-2)23(20-37)13-14-33/h6,9,11,19,23-24,26H,2,5,7-8,10,12-13,15-18,20-21H2,1,3-4H3/t23?,24?,26-/m1/s1
• InChIKey: FWNZEHRPPAQYCJ-YIQFJJPYSA-N
• XLogP: 3.57
• 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	3.57
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-ethyl-6-[[(2R)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[5-ethyl-6-[[(2R)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155726647) is 2-[4-[5-ethyl-6-[[(2R)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]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-ethyl-6-[[(2R)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[5-ethyl-6-[[(2R)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]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[C@H]3CCc4ccc(OC)cc4O3)c2CC)CC1CC#N.

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

The InChIKey is FWNZEHRPPAQYCJ-YIQFJJPYSA-N. The full InChI is InChI=1S/C32H42N6O4/c1-5-27-28(18-26-12-10-22-9-11-25(40-4)19-29(22)42-26)34-32(41-21-24-8-7-15-36(24)3)35-31(27)37-16-17-38(30(39)6-2)23(20-37)13-14-33/h6,9,11,19,23-24,26H,2,5,7-8,10,12-13,15-18,20-21H2,1,3-4H3/t23?,24?,26-/m1/s1.

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

2-[4-[5-ethyl-6-[[(2R)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]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 3.57, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-ethyl-6-[[(2R)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155726647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).