N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-oxoethyl]-1,3-oxazole-4-carboxamide

C33H38FN7O3 — CID 156906475

About N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-oxoethyl]-1,3-oxazole-4-carboxamide

N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-oxoethyl]-1,3-oxazole-4-carboxamide (PubChem CID 156906475) has the molecular formula C33H38FN7O3 and a molecular weight of 599.71 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-oxoethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-oxoethyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 156906475
• Molecular Formula: C33H38FN7O3
• Molecular Weight: 599.71 g/mol
• Exact Mass: 599.30
• IUPAC Name: N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-oxoethyl]-1,3-oxazole-4-carboxamide
• SMILES: CN1CCN(c2ncc(C(C(=O)NCCc3cccc(F)c3)N(C(=O)c3cocn3)c3ccc(C(C)(C)C)cc3)cn2)CC1
• InChI: InChI=1S/C33H38FN7O3/c1-33(2,3)25-8-10-27(11-9-25)41(31(43)28-21-44-22-38-28)29(30(42)35-13-12-23-6-5-7-26(34)18-23)24-19-36-32(37-20-24)40-16-14-39(4)15-17-40/h5-11,18-22,29H,12-17H2,1-4H3,(H,35,42)
• InChIKey: UFFDFHVBBZBBDK-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 107.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.71
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-oxoethyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-oxoethyl]-1,3-oxazole-4-carboxamide (CID 156906475) is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-oxoethyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-oxoethyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-oxoethyl]-1,3-oxazole-4-carboxamide is CN1CCN(c2ncc(C(C(=O)NCCc3cccc(F)c3)N(C(=O)c3cocn3)c3ccc(C(C)(C)C)cc3)cn2)CC1.

What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-oxoethyl]-1,3-oxazole-4-carboxamide?

The InChIKey is UFFDFHVBBZBBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN7O3/c1-33(2,3)25-8-10-27(11-9-25)41(31(43)28-21-44-22-38-28)29(30(42)35-13-12-23-6-5-7-26(34)18-23)24-19-36-32(37-20-24)40-16-14-39(4)15-17-40/h5-11,18-22,29H,12-17H2,1-4H3,(H,35,42).

What are the key properties of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-oxoethyl]-1,3-oxazole-4-carboxamide?

N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-oxoethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 599.71 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-oxoethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156906475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).