2-[(2S)-4-[2-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-8-(2-fluoro-6-hydroxyphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C30H37F2N7O4 — CID 163415028

About 2-[(2S)-4-[2-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-8-(2-fluoro-6-hydroxyphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-8-(2-fluoro-6-hydroxyphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 163415028) has the molecular formula C30H37F2N7O4 and a molecular weight of 597.67 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-8-(2-fluoro-6-hydroxyphenyl)-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-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-8-(2-fluoro-6-hydroxyphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 163415028
• Molecular Formula: C30H37F2N7O4
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.29
• IUPAC Name: 2-[(2S)-4-[2-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-8-(2-fluoro-6-hydroxyphenyl)-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)COC3)nc3c2CCCN(c2c(O)cccc2F)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C30H37F2N7O4/c1-20(31)28(41)39-13-12-38(14-21(39)9-10-33)27-22-6-5-11-37(26-23(32)7-4-8-25(26)40)15-24(22)34-29(35-27)43-19-30(16-36(2)3)17-42-18-30/h4,7-8,21,40H,1,5-6,9,11-19H2,2-3H3/t21-/m0/s1
• InChIKey: ADQUOGKVIGSYAY-NRFANRHFSA-N
• XLogP: 2.65
• TPSA: 118.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-8-(2-fluoro-6-hydroxyphenyl)-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-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-8-(2-fluoro-6-hydroxyphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 163415028) is 2-[(2S)-4-[2-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-8-(2-fluoro-6-hydroxyphenyl)-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-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-8-(2-fluoro-6-hydroxyphenyl)-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-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-8-(2-fluoro-6-hydroxyphenyl)-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)COC3)nc3c2CCCN(c2c(O)cccc2F)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-8-(2-fluoro-6-hydroxyphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is ADQUOGKVIGSYAY-NRFANRHFSA-N. The full InChI is InChI=1S/C30H37F2N7O4/c1-20(31)28(41)39-13-12-38(14-21(39)9-10-33)27-22-6-5-11-37(26-23(32)7-4-8-25(26)40)15-24(22)34-29(35-27)43-19-30(16-36(2)3)17-42-18-30/h4,7-8,21,40H,1,5-6,9,11-19H2,2-3H3/t21-/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-8-(2-fluoro-6-hydroxyphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-8-(2-fluoro-6-hydroxyphenyl)-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 597.67 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-8-(2-fluoro-6-hydroxyphenyl)-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 163415028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).