N-cyclohexyl-1-[3-fluoro-4-[4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanimine oxide

C30H38FN5O3S — CID 142418642

About N-cyclohexyl-1-[3-fluoro-4-[4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanimine oxide

N-cyclohexyl-1-[3-fluoro-4-[4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanimine oxide (PubChem CID 142418642) has the molecular formula C30H38FN5O3S and a molecular weight of 567.73 g/mol. Its IUPAC name is N-cyclohexyl-1-[3-fluoro-4-[4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanimine oxide.

Molecular Properties

• Compound Name: N-cyclohexyl-1-[3-fluoro-4-[4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanimine oxide
• PubChem CID: 142418642
• Molecular Formula: C30H38FN5O3S
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.27
• IUPAC Name: N-cyclohexyl-1-[3-fluoro-4-[4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanimine oxide
• SMILES: CN(c1ncnc2c(-c3ccc(/C=[N+](\[O-])C4CCCCC4)cc3F)csc12)C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C30H38FN5O3S/c1-30(2,3)39-29(37)35-14-12-21(13-15-35)34(4)28-27-26(32-19-33-28)24(18-40-27)23-11-10-20(16-25(23)31)17-36(38)22-8-6-5-7-9-22/h10-11,16-19,21-22H,5-9,12-15H2,1-4H3/b36-17-
• InChIKey: YNDSKSNOUGKYJI-RODHXAHZSA-N
• XLogP: 6.59
• TPSA: 84.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1-[3-fluoro-4-[4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanimine oxide?

The IUPAC name of N-cyclohexyl-1-[3-fluoro-4-[4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanimine oxide (CID 142418642) is N-cyclohexyl-1-[3-fluoro-4-[4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanimine oxide.

What is the SMILES notation for N-cyclohexyl-1-[3-fluoro-4-[4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanimine oxide?

The canonical SMILES for N-cyclohexyl-1-[3-fluoro-4-[4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanimine oxide is CN(c1ncnc2c(-c3ccc(/C=[N+](\[O-])C4CCCCC4)cc3F)csc12)C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of N-cyclohexyl-1-[3-fluoro-4-[4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanimine oxide?

The InChIKey is YNDSKSNOUGKYJI-RODHXAHZSA-N. The full InChI is InChI=1S/C30H38FN5O3S/c1-30(2,3)39-29(37)35-14-12-21(13-15-35)34(4)28-27-26(32-19-33-28)24(18-40-27)23-11-10-20(16-25(23)31)17-36(38)22-8-6-5-7-9-22/h10-11,16-19,21-22H,5-9,12-15H2,1-4H3/b36-17-.

What are the key properties of N-cyclohexyl-1-[3-fluoro-4-[4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanimine oxide?

N-cyclohexyl-1-[3-fluoro-4-[4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanimine oxide has a molecular weight of 567.73 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-1-[3-fluoro-4-[4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanimine oxide is sourced from PubChem (CID 142418642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).