6-[3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-5-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine

C33H42F2N8O3 — CID 174175350

About 6-[3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-5-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine

6-[3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-5-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine (PubChem CID 174175350) has the molecular formula C33H42F2N8O3 and a molecular weight of 636.75 g/mol. Its IUPAC name is 6-[3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-5-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-5-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine
• PubChem CID: 174175350
• Molecular Formula: C33H42F2N8O3
• Molecular Weight: 636.75 g/mol
• Exact Mass: 636.33
• IUPAC Name: 6-[3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-5-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine
• SMILES: CO/N=C(\C)c1cc(Nc2cc(N3OCCC3c3cccc(F)c3F)ncn2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C33H42F2N8O3/c1-22(39-45-4)25-18-27(30(44-3)19-29(25)42-11-8-23(9-12-42)41-15-13-40(2)14-16-41)38-31-20-32(37-21-36-31)43-28(10-17-46-43)24-6-5-7-26(34)33(24)35/h5-7,18-21,23,28H,8-17H2,1-4H3,(H,36,37,38)/b39-22+
• InChIKey: MQMAEVFOQPAIOR-WVKHYPTHSA-N
• XLogP: 4.98
• TPSA: 90.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.75
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-5-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine?

The IUPAC name of 6-[3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-5-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine (CID 174175350) is 6-[3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-5-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine.

What is the SMILES notation for 6-[3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-5-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine?

The canonical SMILES for 6-[3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-5-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine is CO/N=C(\C)c1cc(Nc2cc(N3OCCC3c3cccc(F)c3F)ncn2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of 6-[3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-5-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine?

The InChIKey is MQMAEVFOQPAIOR-WVKHYPTHSA-N. The full InChI is InChI=1S/C33H42F2N8O3/c1-22(39-45-4)25-18-27(30(44-3)19-29(25)42-11-8-23(9-12-42)41-15-13-40(2)14-16-41)38-31-20-32(37-21-36-31)43-28(10-17-46-43)24-6-5-7-26(34)33(24)35/h5-7,18-21,23,28H,8-17H2,1-4H3,(H,36,37,38)/b39-22+.

What are the key properties of 6-[3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-5-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine?

6-[3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-5-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine has a molecular weight of 636.75 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-5-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine is sourced from PubChem (CID 174175350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).