2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclohexyl]methoxy]-8-(2-fluoro-6-methylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C34H46FN7O2 — CID 163781426

About 2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclohexyl]methoxy]-8-(2-fluoro-6-methylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclohexyl]methoxy]-8-(2-fluoro-6-methylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 163781426) has the molecular formula C34H46FN7O2 and a molecular weight of 603.79 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclohexyl]methoxy]-8-(2-fluoro-6-methylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclohexyl]methoxy]-8-(2-fluoro-6-methylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 163781426
• Molecular Formula: C34H46FN7O2
• Molecular Weight: 603.79 g/mol
• Exact Mass: 603.37
• IUPAC Name: 2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclohexyl]methoxy]-8-(2-fluoro-6-methylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3(CN(C)C)CCCCC3)nc3c2CCCN(c2c(C)cccc2F)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C34H46FN7O2/c1-5-30(43)42-20-19-41(21-26(42)14-17-36)32-27-12-10-18-40(31-25(2)11-9-13-28(31)35)22-29(27)37-33(38-32)44-24-34(23-39(3)4)15-7-6-8-16-34/h5,9,11,13,26H,1,6-8,10,12,14-16,18-24H2,2-4H3/t26-/m0/s1
• InChIKey: MOXDWBSNFPYIKK-SANMLTNESA-N
• XLogP: 4.88
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.79
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclohexyl]methoxy]-8-(2-fluoro-6-methylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclohexyl]methoxy]-8-(2-fluoro-6-methylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 163781426) is 2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclohexyl]methoxy]-8-(2-fluoro-6-methylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclohexyl]methoxy]-8-(2-fluoro-6-methylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclohexyl]methoxy]-8-(2-fluoro-6-methylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC3(CN(C)C)CCCCC3)nc3c2CCCN(c2c(C)cccc2F)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclohexyl]methoxy]-8-(2-fluoro-6-methylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is MOXDWBSNFPYIKK-SANMLTNESA-N. The full InChI is InChI=1S/C34H46FN7O2/c1-5-30(43)42-20-19-41(21-26(42)14-17-36)32-27-12-10-18-40(31-25(2)11-9-13-28(31)35)22-29(27)37-33(38-32)44-24-34(23-39(3)4)15-7-6-8-16-34/h5,9,11,13,26H,1,6-8,10,12,14-16,18-24H2,2-4H3/t26-/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclohexyl]methoxy]-8-(2-fluoro-6-methylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclohexyl]methoxy]-8-(2-fluoro-6-methylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 603.79 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[1-[(dimethylamino)methyl]cyclohexyl]methoxy]-8-(2-fluoro-6-methylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 163781426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).