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

C33H42F3N7O2 — CID 163870937

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

2-[(2S)-4-[8-(2,6-difluorophenyl)-2-[[1-[(dimethylamino)methyl]cyclohexyl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 163870937) has the molecular formula C33H42F3N7O2 and a molecular weight of 625.74 g/mol. Its IUPAC name is 2-[(2S)-4-[8-(2,6-difluorophenyl)-2-[[1-[(dimethylamino)methyl]cyclohexyl]methoxy]-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-[8-(2,6-difluorophenyl)-2-[[1-[(dimethylamino)methyl]cyclohexyl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 163870937
• Molecular Formula: C33H42F3N7O2
• Molecular Weight: 625.74 g/mol
• Exact Mass: 625.34
• IUPAC Name: 2-[(2S)-4-[8-(2,6-difluorophenyl)-2-[[1-[(dimethylamino)methyl]cyclohexyl]methoxy]-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(F)cccc2F)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C33H42F3N7O2/c1-23(34)31(44)43-18-17-42(19-24(43)12-15-37)30-25-9-8-16-41(29-26(35)10-7-11-27(29)36)20-28(25)38-32(39-30)45-22-33(21-40(2)3)13-5-4-6-14-33/h7,10-11,24H,1,4-6,8-9,12-14,16-22H2,2-3H3/t24-/m0/s1
• InChIKey: PKSPZAQUSUXEQX-DEOSSOPVSA-N
• XLogP: 5.01
• 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	625.74
LogP ≤ 5	5.01
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-[8-(2,6-difluorophenyl)-2-[[1-[(dimethylamino)methyl]cyclohexyl]methoxy]-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-[8-(2,6-difluorophenyl)-2-[[1-[(dimethylamino)methyl]cyclohexyl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 163870937) is 2-[(2S)-4-[8-(2,6-difluorophenyl)-2-[[1-[(dimethylamino)methyl]cyclohexyl]methoxy]-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-[8-(2,6-difluorophenyl)-2-[[1-[(dimethylamino)methyl]cyclohexyl]methoxy]-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-[8-(2,6-difluorophenyl)-2-[[1-[(dimethylamino)methyl]cyclohexyl]methoxy]-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(F)cccc2F)C3)C[C@@H]1CC#N.

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

The InChIKey is PKSPZAQUSUXEQX-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H42F3N7O2/c1-23(34)31(44)43-18-17-42(19-24(43)12-15-37)30-25-9-8-16-41(29-26(35)10-7-11-27(29)36)20-28(25)38-32(39-30)45-22-33(21-40(2)3)13-5-4-6-14-33/h7,10-11,24H,1,4-6,8-9,12-14,16-22H2,2-3H3/t24-/m0/s1.

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

2-[(2S)-4-[8-(2,6-difluorophenyl)-2-[[1-[(dimethylamino)methyl]cyclohexyl]methoxy]-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 625.74 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[8-(2,6-difluorophenyl)-2-[[1-[(dimethylamino)methyl]cyclohexyl]methoxy]-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 163870937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).