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

C33H39Cl2FN8O3 — CID 175200470

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

N-[5-[[6-[3-(3,4-dichloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 175200470) has the molecular formula C33H39Cl2FN8O3 and a molecular weight of 685.63 g/mol. Its IUPAC name is N-[5-[[6-[3-(3,4-dichloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[3-(3,4-dichloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 175200470
• Molecular Formula: C33H39Cl2FN8O3
• Molecular Weight: 685.63 g/mol
• Exact Mass: 684.25
• IUPAC Name: N-[5-[[6-[3-(3,4-dichloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3ccc(Cl)c(Cl)c3F)ncn2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C33H39Cl2FN8O3/c1-4-31(45)40-24-17-25(28(46-3)18-27(24)43-10-7-21(8-11-43)42-14-12-41(2)13-15-42)39-29-19-30(38-20-37-29)44-26(9-16-47-44)22-5-6-23(34)32(35)33(22)36/h4-6,17-21,26H,1,7-16H2,2-3H3,(H,40,45)(H,37,38,39)
• InChIKey: YBOFBCIDXVKMBJ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.63
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-[3-(3,4-dichloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[3-(3,4-dichloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (CID 175200470) is N-[5-[[6-[3-(3,4-dichloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[6-[3-(3,4-dichloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3ccc(Cl)c(Cl)c3F)ncn2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.

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

The InChIKey is YBOFBCIDXVKMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39Cl2FN8O3/c1-4-31(45)40-24-17-25(28(46-3)18-27(24)43-10-7-21(8-11-43)42-14-12-41(2)13-15-42)39-29-19-30(38-20-37-29)44-26(9-16-47-44)22-5-6-23(34)32(35)33(22)36/h4-6,17-21,26H,1,7-16H2,2-3H3,(H,40,45)(H,37,38,39).

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

N-[5-[[6-[3-(3,4-dichloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 685.63 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[3-(3,4-dichloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 175200470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).