3-[3-[(3R)-2-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]phenyl]benzoic acid

C35H37N7O5 — CID 174216877

About 3-[3-[(3R)-2-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]phenyl]benzoic acid

3-[3-[(3R)-2-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]phenyl]benzoic acid (PubChem CID 174216877) has the molecular formula C35H37N7O5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 3-[3-[(3R)-2-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[(3R)-2-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]phenyl]benzoic acid
• PubChem CID: 174216877
• Molecular Formula: C35H37N7O5
• Molecular Weight: 635.73 g/mol
• Exact Mass: 635.29
• IUPAC Name: 3-[3-[(3R)-2-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]phenyl]benzoic acid
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(-c4cccc(C(=O)O)c4)c3)ncn2)c(OC)cc1N1CCN(C)CC1
• InChI: InChI=1S/C35H37N7O5/c1-4-34(43)39-27-19-28(31(46-3)20-30(27)41-14-12-40(2)13-15-41)38-32-21-33(37-22-36-32)42-29(11-16-47-42)25-9-5-7-23(17-25)24-8-6-10-26(18-24)35(44)45/h4-10,17-22,29H,1,11-16H2,2-3H3,(H,39,43)(H,44,45)(H,36,37,38)/t29-/m1/s1
• InChIKey: MJXRPTKQXPYIOX-GDLZYMKVSA-N
• XLogP: 5.35
• TPSA: 132.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.73
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
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 3-[3-[(3R)-2-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]phenyl]benzoic acid?

The IUPAC name of 3-[3-[(3R)-2-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]phenyl]benzoic acid (CID 174216877) is 3-[3-[(3R)-2-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]phenyl]benzoic acid.

What is the SMILES notation for 3-[3-[(3R)-2-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]phenyl]benzoic acid?

The canonical SMILES for 3-[3-[(3R)-2-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]phenyl]benzoic acid is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(-c4cccc(C(=O)O)c4)c3)ncn2)c(OC)cc1N1CCN(C)CC1.

What is the InChIKey of 3-[3-[(3R)-2-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]phenyl]benzoic acid?

The InChIKey is MJXRPTKQXPYIOX-GDLZYMKVSA-N. The full InChI is InChI=1S/C35H37N7O5/c1-4-34(43)39-27-19-28(31(46-3)20-30(27)41-14-12-40(2)13-15-41)38-32-21-33(37-22-36-32)42-29(11-16-47-42)25-9-5-7-23(17-25)24-8-6-10-26(18-24)35(44)45/h4-10,17-22,29H,1,11-16H2,2-3H3,(H,39,43)(H,44,45)(H,36,37,38)/t29-/m1/s1.

What are the key properties of 3-[3-[(3R)-2-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]phenyl]benzoic acid?

3-[3-[(3R)-2-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]phenyl]benzoic acid has a molecular weight of 635.73 g/mol, XLogP of 5.35, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(3R)-2-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]phenyl]benzoic acid is sourced from PubChem (CID 174216877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).