N-[5-[[6-[3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide

C35H44ClFN8O3 — CID 175193678

About N-[5-[[6-[3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide

N-[5-[[6-[3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 175193678) has the molecular formula C35H44ClFN8O3 and a molecular weight of 679.24 g/mol. Its IUPAC name is N-[5-[[6-[3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 175193678
• Molecular Formula: C35H44ClFN8O3
• Molecular Weight: 679.24 g/mol
• Exact Mass: 678.32
• IUPAC Name: N-[5-[[6-[3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cc(F)cc(Cl)c3)ncn2)c(OC)cc1N1CCC(N2CCN(C(C)C)CC2)CC1
• InChI: InChI=1S/C35H44ClFN8O3/c1-5-35(46)41-28-19-29(32(47-4)20-31(28)44-9-6-27(7-10-44)43-13-11-42(12-14-43)23(2)3)40-33-21-34(39-22-38-33)45-30(8-15-48-45)24-16-25(36)18-26(37)17-24/h5,16-23,27,30H,1,6-15H2,2-4H3,(H,41,46)(H,38,39,40)
• InChIKey: AWTRDDBQZOGWAV-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.24
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
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 N-[5-[[6-[3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (CID 175193678) is N-[5-[[6-[3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-[3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-[3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cc(F)cc(Cl)c3)ncn2)c(OC)cc1N1CCC(N2CCN(C(C)C)CC2)CC1.

What is the InChIKey of N-[5-[[6-[3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is AWTRDDBQZOGWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClFN8O3/c1-5-35(46)41-28-19-29(32(47-4)20-31(28)44-9-6-27(7-10-44)43-13-11-42(12-14-43)23(2)3)40-33-21-34(39-22-38-33)45-30(8-15-48-45)24-16-25(36)18-26(37)17-24/h5,16-23,27,30H,1,6-15H2,2-4H3,(H,41,46)(H,38,39,40).

What are the key properties of N-[5-[[6-[3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

N-[5-[[6-[3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 679.24 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 175193678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).