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-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C34H45F2N7O2 — CID 163681225

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-(2-fluoroprop-2-enoyl)piperazin-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-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 163681225) has the molecular formula C34H45F2N7O2 and a molecular weight of 621.78 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-(2-fluoroprop-2-enoyl)piperazin-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-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 163681225
• Molecular Formula: C34H45F2N7O2
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.36
• 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-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC3(CN(C)C)CCCCC3)nc3c2CCCN(c2c(C)cccc2F)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C34H45F2N7O2/c1-24-10-8-12-28(36)30(24)41-17-9-11-27-29(21-41)38-33(45-23-34(22-40(3)4)14-6-5-7-15-34)39-31(27)42-18-19-43(32(44)25(2)35)26(20-42)13-16-37/h8,10,12,26H,2,5-7,9,11,13-15,17-23H2,1,3-4H3/t26-/m0/s1
• InChIKey: JKZQYVPPADODPB-SANMLTNESA-N
• XLogP: 5.18
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	5.18
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-(2-fluoroprop-2-enoyl)piperazin-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-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 163681225) 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-(2-fluoroprop-2-enoyl)piperazin-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-(2-fluoroprop-2-enoyl)piperazin-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-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=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-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is JKZQYVPPADODPB-SANMLTNESA-N. The full InChI is InChI=1S/C34H45F2N7O2/c1-24-10-8-12-28(36)30(24)41-17-9-11-27-29(21-41)38-33(45-23-34(22-40(3)4)14-6-5-7-15-34)39-31(27)42-18-19-43(32(44)25(2)35)26(20-42)13-16-37/h8,10,12,26H,2,5-7,9,11,13-15,17-23H2,1,3-4H3/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-(2-fluoroprop-2-enoyl)piperazin-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-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 621.78 g/mol, XLogP of 5.18, 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-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 163681225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).