2-[4-[5-ethyl-6-[(3S)-8-methyl-3,4-dihydro-1H-isochromene-3-carbonyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C32H40N6O4 — CID 155726680

About 2-[4-[5-ethyl-6-[(3S)-8-methyl-3,4-dihydro-1H-isochromene-3-carbonyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[5-ethyl-6-[(3S)-8-methyl-3,4-dihydro-1H-isochromene-3-carbonyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155726680) has the molecular formula C32H40N6O4 and a molecular weight of 572.71 g/mol. Its IUPAC name is 2-[4-[5-ethyl-6-[(3S)-8-methyl-3,4-dihydro-1H-isochromene-3-carbonyl]-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-[(3S)-8-methyl-3,4-dihydro-1H-isochromene-3-carbonyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155726680
• Molecular Formula: C32H40N6O4
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.31
• IUPAC Name: 2-[4-[5-ethyl-6-[(3S)-8-methyl-3,4-dihydro-1H-isochromene-3-carbonyl]-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)[C@@H]3Cc4cccc(C)c4CO3)c2CC)CC1CC#N
• InChI: InChI=1S/C32H40N6O4/c1-5-25-29(30(40)27-17-22-10-7-9-21(3)26(22)20-41-27)34-32(42-19-24-11-8-14-36(24)4)35-31(25)37-15-16-38(28(39)6-2)23(18-37)12-13-33/h6-7,9-10,23-24,27H,2,5,8,11-12,14-20H2,1,3-4H3/t23?,24?,27-/m0/s1
• InChIKey: XYWJFBQADLGXJE-CXTIUDGFSA-N
• XLogP: 3.26
• TPSA: 111.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	3.26
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-[(3S)-8-methyl-3,4-dihydro-1H-isochromene-3-carbonyl]-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-[(3S)-8-methyl-3,4-dihydro-1H-isochromene-3-carbonyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155726680) is 2-[4-[5-ethyl-6-[(3S)-8-methyl-3,4-dihydro-1H-isochromene-3-carbonyl]-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-[(3S)-8-methyl-3,4-dihydro-1H-isochromene-3-carbonyl]-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-[(3S)-8-methyl-3,4-dihydro-1H-isochromene-3-carbonyl]-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)[C@@H]3Cc4cccc(C)c4CO3)c2CC)CC1CC#N.

What is the InChIKey of 2-[4-[5-ethyl-6-[(3S)-8-methyl-3,4-dihydro-1H-isochromene-3-carbonyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is XYWJFBQADLGXJE-CXTIUDGFSA-N. The full InChI is InChI=1S/C32H40N6O4/c1-5-25-29(30(40)27-17-22-10-7-9-21(3)26(22)20-41-27)34-32(42-19-24-11-8-14-36(24)4)35-31(25)37-15-16-38(28(39)6-2)23(18-37)12-13-33/h6-7,9-10,23-24,27H,2,5,8,11-12,14-20H2,1,3-4H3/t23?,24?,27-/m0/s1.

What are the key properties of 2-[4-[5-ethyl-6-[(3S)-8-methyl-3,4-dihydro-1H-isochromene-3-carbonyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[5-ethyl-6-[(3S)-8-methyl-3,4-dihydro-1H-isochromene-3-carbonyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 572.71 g/mol, XLogP of 3.26, 9 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-[(3S)-8-methyl-3,4-dihydro-1H-isochromene-3-carbonyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155726680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).