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

C30H34FN7O3 — CID 175193898

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

N-[2-(4-cyclopropylpiperazin-1-yl)-5-[[6-[3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 175193898) has the molecular formula C30H34FN7O3 and a molecular weight of 559.65 g/mol. Its IUPAC name is N-[2-(4-cyclopropylpiperazin-1-yl)-5-[[6-[3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-(4-cyclopropylpiperazin-1-yl)-5-[[6-[3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 175193898
• Molecular Formula: C30H34FN7O3
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.27
• IUPAC Name: N-[2-(4-cyclopropylpiperazin-1-yl)-5-[[6-[3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc(F)c3)ncn2)c(OC)cc1N1CCN(C2CC2)CC1
• InChI: InChI=1S/C30H34FN7O3/c1-3-30(39)35-23-16-24(27(40-2)17-26(23)37-12-10-36(11-13-37)22-7-8-22)34-28-18-29(33-19-32-28)38-25(9-14-41-38)20-5-4-6-21(31)15-20/h3-6,15-19,22,25H,1,7-14H2,2H3,(H,35,39)(H,32,33,34)
• InChIKey: KAYASKYHRFQXBV-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-cyclopropylpiperazin-1-yl)-5-[[6-[3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-(4-cyclopropylpiperazin-1-yl)-5-[[6-[3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 175193898) is N-[2-(4-cyclopropylpiperazin-1-yl)-5-[[6-[3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-(4-cyclopropylpiperazin-1-yl)-5-[[6-[3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc(F)c3)ncn2)c(OC)cc1N1CCN(C2CC2)CC1.

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

The InChIKey is KAYASKYHRFQXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O3/c1-3-30(39)35-23-16-24(27(40-2)17-26(23)37-12-10-36(11-13-37)22-7-8-22)34-28-18-29(33-19-32-28)38-25(9-14-41-38)20-5-4-6-21(31)15-20/h3-6,15-19,22,25H,1,7-14H2,2H3,(H,35,39)(H,32,33,34).

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

N-[2-(4-cyclopropylpiperazin-1-yl)-5-[[6-[3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 559.65 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-cyclopropylpiperazin-1-yl)-5-[[6-[3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 175193898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).