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

C36H44N8O5 — CID 174216902

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

3-[2-[6-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzoic acid (PubChem CID 174216902) has the molecular formula C36H44N8O5 and a molecular weight of 668.80 g/mol. Its IUPAC name is 3-[2-[6-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[6-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzoic acid
• PubChem CID: 174216902
• Molecular Formula: C36H44N8O5
• Molecular Weight: 668.80 g/mol
• Exact Mass: 668.34
• IUPAC Name: 3-[2-[6-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzoic acid
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc(C(=O)O)c3)ncn2)c(OC)cc1N1CCC(N2CCN(C3CC3)CC2)CC1
• InChI: InChI=1S/C36H44N8O5/c1-3-35(45)40-28-20-29(32(48-2)21-31(28)43-12-9-27(10-13-43)42-16-14-41(15-17-42)26-7-8-26)39-33-22-34(38-23-37-33)44-30(11-18-49-44)24-5-4-6-25(19-24)36(46)47/h3-6,19-23,26-27,30H,1,7-18H2,2H3,(H,40,45)(H,46,47)(H,37,38,39)
• InChIKey: WPNAWSKNKAVSNY-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 135.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.80
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzoic acid?

The IUPAC name of 3-[2-[6-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzoic acid (CID 174216902) is 3-[2-[6-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzoic acid.

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

The canonical SMILES for 3-[2-[6-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzoic acid is C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc(C(=O)O)c3)ncn2)c(OC)cc1N1CCC(N2CCN(C3CC3)CC2)CC1.

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

The InChIKey is WPNAWSKNKAVSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N8O5/c1-3-35(45)40-28-20-29(32(48-2)21-31(28)43-12-9-27(10-13-43)42-16-14-41(15-17-42)26-7-8-26)39-33-22-34(38-23-37-33)44-30(11-18-49-44)24-5-4-6-25(19-24)36(46)47/h3-6,19-23,26-27,30H,1,7-18H2,2H3,(H,40,45)(H,46,47)(H,37,38,39).

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

3-[2-[6-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzoic acid has a molecular weight of 668.80 g/mol, XLogP of 4.68, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzoic acid is sourced from PubChem (CID 174216902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).