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

C35H39N7O4 — CID 166110216

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

N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[6-[(3R)-3-(3-phenylmethoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 166110216) has the molecular formula C35H39N7O4 and a molecular weight of 621.74 g/mol. Its IUPAC name is N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[6-[(3R)-3-(3-phenylmethoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[6-[(3R)-3-(3-phenylmethoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 166110216
• Molecular Formula: C35H39N7O4
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.31
• IUPAC Name: N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[6-[(3R)-3-(3-phenylmethoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(OCc4ccccc4)c3)ncn2)c(OC)cc1N1CCN(C)CC1
• InChI: InChI=1S/C35H39N7O4/c1-4-35(43)39-28-20-29(32(44-3)21-31(28)41-16-14-40(2)15-17-41)38-33-22-34(37-24-36-33)42-30(13-18-46-42)26-11-8-12-27(19-26)45-23-25-9-6-5-7-10-25/h4-12,19-22,24,30H,1,13-18,23H2,2-3H3,(H,39,43)(H,36,37,38)/t30-/m1/s1
• InChIKey: WRJHDTOFQQRLLR-SSEXGKCCSA-N
• XLogP: 5.57
• TPSA: 104.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	5.57
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-methylpiperazin-1-yl)-5-[[6-[(3R)-3-(3-phenylmethoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[6-[(3R)-3-(3-phenylmethoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 166110216) is N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[6-[(3R)-3-(3-phenylmethoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[6-[(3R)-3-(3-phenylmethoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(OCc4ccccc4)c3)ncn2)c(OC)cc1N1CCN(C)CC1.

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

The InChIKey is WRJHDTOFQQRLLR-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H39N7O4/c1-4-35(43)39-28-20-29(32(44-3)21-31(28)41-16-14-40(2)15-17-41)38-33-22-34(37-24-36-33)42-30(13-18-46-42)26-11-8-12-27(19-26)45-23-25-9-6-5-7-10-25/h4-12,19-22,24,30H,1,13-18,23H2,2-3H3,(H,39,43)(H,36,37,38)/t30-/m1/s1.

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

N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[6-[(3R)-3-(3-phenylmethoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 621.74 g/mol, XLogP of 5.57, 11 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-methylpiperazin-1-yl)-5-[[6-[(3R)-3-(3-phenylmethoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 166110216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).