N-[4-methoxy-2-(4-methyl-3-oxopiperazin-1-yl)-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C34H35N7O5 — CID 166110281

About N-[4-methoxy-2-(4-methyl-3-oxopiperazin-1-yl)-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[4-methoxy-2-(4-methyl-3-oxopiperazin-1-yl)-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 166110281) has the molecular formula C34H35N7O5 and a molecular weight of 621.70 g/mol. Its IUPAC name is N-[4-methoxy-2-(4-methyl-3-oxopiperazin-1-yl)-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-methoxy-2-(4-methyl-3-oxopiperazin-1-yl)-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 166110281
• Molecular Formula: C34H35N7O5
• Molecular Weight: 621.70 g/mol
• Exact Mass: 621.27
• IUPAC Name: N-[4-methoxy-2-(4-methyl-3-oxopiperazin-1-yl)-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(Oc4ccccc4)c3)ncn2)c(OC)cc1N1CCN(C)C(=O)C1
• InChI: InChI=1S/C34H35N7O5/c1-4-33(42)38-26-18-27(30(44-3)19-29(26)40-15-14-39(2)34(43)21-40)37-31-20-32(36-22-35-31)41-28(13-16-45-41)23-9-8-12-25(17-23)46-24-10-6-5-7-11-24/h4-12,17-20,22,28H,1,13-16,21H2,2-3H3,(H,38,42)(H,35,36,37)/t28-/m1/s1
• InChIKey: SBHNCSMKJILOKN-MUUNZHRXSA-N
• XLogP: 5.31
• TPSA: 121.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.70
LogP ≤ 5	5.31
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-[4-methoxy-2-(4-methyl-3-oxopiperazin-1-yl)-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-methoxy-2-(4-methyl-3-oxopiperazin-1-yl)-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 166110281) is N-[4-methoxy-2-(4-methyl-3-oxopiperazin-1-yl)-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[4-methoxy-2-(4-methyl-3-oxopiperazin-1-yl)-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(Oc4ccccc4)c3)ncn2)c(OC)cc1N1CCN(C)C(=O)C1.

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

The InChIKey is SBHNCSMKJILOKN-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H35N7O5/c1-4-33(42)38-26-18-27(30(44-3)19-29(26)40-15-14-39(2)34(43)21-40)37-31-20-32(36-22-35-31)41-28(13-16-45-41)23-9-8-12-25(17-23)46-24-10-6-5-7-11-24/h4-12,17-20,22,28H,1,13-16,21H2,2-3H3,(H,38,42)(H,35,36,37)/t28-/m1/s1.

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

N-[4-methoxy-2-(4-methyl-3-oxopiperazin-1-yl)-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 621.70 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-2-(4-methyl-3-oxopiperazin-1-yl)-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 166110281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).