N-[5-[[6-[3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide

C35H43ClN8O4 — CID 175193909

About N-[5-[[6-[3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide

N-[5-[[6-[3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 175193909) has the molecular formula C35H43ClN8O4 and a molecular weight of 675.23 g/mol. Its IUPAC name is N-[5-[[6-[3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 175193909
• Molecular Formula: C35H43ClN8O4
• Molecular Weight: 675.23 g/mol
• Exact Mass: 674.31
• IUPAC Name: N-[5-[[6-[3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc(Cl)c3)ncn2)c(OC)cc1N1CCC(N2CCN(C3COC3)CC2)CC1
• InChI: InChI=1S/C35H43ClN8O4/c1-3-35(45)40-28-18-29(39-33-20-34(38-23-37-33)44-30(9-16-48-44)24-5-4-6-25(36)17-24)32(46-2)19-31(28)43-10-7-26(8-11-43)41-12-14-42(15-13-41)27-21-47-22-27/h3-6,17-20,23,26-27,30H,1,7-16,21-22H2,2H3,(H,40,45)(H,37,38,39)
• InChIKey: BLQYCPMPNNVDRP-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 107.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.23
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide (CID 175193909) is N-[5-[[6-[3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[6-[3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc(Cl)c3)ncn2)c(OC)cc1N1CCC(N2CCN(C3COC3)CC2)CC1.

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

The InChIKey is BLQYCPMPNNVDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClN8O4/c1-3-35(45)40-28-18-29(39-33-20-34(38-23-37-33)44-30(9-16-48-44)24-5-4-6-25(36)17-24)32(46-2)19-31(28)43-10-7-26(8-11-43)41-12-14-42(15-13-41)27-21-47-22-27/h3-6,17-20,23,26-27,30H,1,7-16,21-22H2,2H3,(H,40,45)(H,37,38,39).

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

N-[5-[[6-[3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 675.23 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 175193909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).