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

C36H47ClN8O3 — CID 175207081

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

N-[5-[[6-[3-(3-chloro-2-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 175207081) has the molecular formula C36H47ClN8O3 and a molecular weight of 675.28 g/mol. Its IUPAC name is N-[5-[[6-[3-(3-chloro-2-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[3-(3-chloro-2-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 175207081
• Molecular Formula: C36H47ClN8O3
• Molecular Weight: 675.28 g/mol
• Exact Mass: 674.35
• IUPAC Name: N-[5-[[6-[3-(3-chloro-2-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc(Cl)c3C)ncn2)c(OC)cc1N1CCC(N2CCN(CCC)CC2)CC1
• InChI: InChI=1S/C36H47ClN8O3/c1-5-13-42-16-18-43(19-17-42)26-10-14-44(15-11-26)32-22-33(47-4)30(21-29(32)41-36(46)6-2)40-34-23-35(39-24-38-34)45-31(12-20-48-45)27-8-7-9-28(37)25(27)3/h6-9,21-24,26,31H,2,5,10-20H2,1,3-4H3,(H,41,46)(H,38,39,40)
• InChIKey: QGIUBZVNLBYMGM-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.28
LogP ≤ 5	6.19
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-2-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[3-(3-chloro-2-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (CID 175207081) is N-[5-[[6-[3-(3-chloro-2-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[6-[3-(3-chloro-2-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc(Cl)c3C)ncn2)c(OC)cc1N1CCC(N2CCN(CCC)CC2)CC1.

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

The InChIKey is QGIUBZVNLBYMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47ClN8O3/c1-5-13-42-16-18-43(19-17-42)26-10-14-44(15-11-26)32-22-33(47-4)30(21-29(32)41-36(46)6-2)40-34-23-35(39-24-38-34)45-31(12-20-48-45)27-8-7-9-28(37)25(27)3/h6-9,21-24,26,31H,2,5,10-20H2,1,3-4H3,(H,41,46)(H,38,39,40).

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

N-[5-[[6-[3-(3-chloro-2-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 675.28 g/mol, XLogP of 6.19, 11 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-2-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 175207081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).