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

C30H34ClN7O4 — CID 155696366

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

N-[5-[[6-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 155696366) has the molecular formula C30H34ClN7O4 and a molecular weight of 592.10 g/mol. Its IUPAC name is N-[5-[[6-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 155696366
• Molecular Formula: C30H34ClN7O4
• Molecular Weight: 592.10 g/mol
• Exact Mass: 591.24
• IUPAC Name: N-[5-[[6-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(Cl)c3)ncn2)c(OC)cc1N1CCN(C2COC2)CC1
• InChI: InChI=1S/C30H34ClN7O4/c1-3-30(39)35-23-14-24(27(40-2)15-26(23)37-10-8-36(9-11-37)22-17-41-18-22)34-28-16-29(33-19-32-28)38-25(7-12-42-38)20-5-4-6-21(31)13-20/h3-6,13-16,19,22,25H,1,7-12,17-18H2,2H3,(H,35,39)(H,32,33,34)/t25-/m1/s1
• InChIKey: SEMFATAHTPWNEB-RUZDIDTESA-N
• XLogP: 4.41
• TPSA: 104.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.10
LogP ≤ 5	4.41
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-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide (CID 155696366) is N-[5-[[6-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[6-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(Cl)c3)ncn2)c(OC)cc1N1CCN(C2COC2)CC1.

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

The InChIKey is SEMFATAHTPWNEB-RUZDIDTESA-N. The full InChI is InChI=1S/C30H34ClN7O4/c1-3-30(39)35-23-14-24(27(40-2)15-26(23)37-10-8-36(9-11-37)22-17-41-18-22)34-28-16-29(33-19-32-28)38-25(7-12-42-38)20-5-4-6-21(31)13-20/h3-6,13-16,19,22,25H,1,7-12,17-18H2,2H3,(H,35,39)(H,32,33,34)/t25-/m1/s1.

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

N-[5-[[6-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 592.10 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 155696366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).