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

C30H37N7O4 — CID 175207069

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

N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-[3-(3-methoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 175207069) has the molecular formula C30H37N7O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-[3-(3-methoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-[3-(3-methoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 175207069
• Molecular Formula: C30H37N7O4
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.29
• IUPAC Name: N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-[3-(3-methoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc(OC)c3)ncn2)c(OC)cc1N1CCN(CC)CC1
• InChI: InChI=1S/C30H37N7O4/c1-5-30(38)34-23-17-24(27(40-4)18-26(23)36-13-11-35(6-2)12-14-36)33-28-19-29(32-20-31-28)37-25(10-15-41-37)21-8-7-9-22(16-21)39-3/h5,7-9,16-20,25H,1,6,10-15H2,2-4H3,(H,34,38)(H,31,32,33)
• InChIKey: QINOOHLIUJBZMN-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 104.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	4.39
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-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-[3-(3-methoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-[3-(3-methoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 175207069) is N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-[3-(3-methoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-[3-(3-methoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc(OC)c3)ncn2)c(OC)cc1N1CCN(CC)CC1.

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

The InChIKey is QINOOHLIUJBZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O4/c1-5-30(38)34-23-17-24(27(40-4)18-26(23)36-13-11-35(6-2)12-14-36)33-28-19-29(32-20-31-28)37-25(10-15-41-37)21-8-7-9-22(16-21)39-3/h5,7-9,16-20,25H,1,6,10-15H2,2-4H3,(H,34,38)(H,31,32,33).

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

N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-[3-(3-methoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 559.67 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-[3-(3-methoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 175207069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).