N-[5-[[6-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

C36H45ClN8O3 — CID 155136547

About N-[5-[[6-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

N-[5-[[6-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155136547) has the molecular formula C36H45ClN8O3 and a molecular weight of 673.26 g/mol. Its IUPAC name is N-[5-[[6-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 155136547
• Molecular Formula: C36H45ClN8O3
• Molecular Weight: 673.26 g/mol
• Exact Mass: 672.33
• IUPAC Name: N-[5-[[6-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(Cl)c3)ncn2)c(OC)cc1N1CCC(N2CCN(C3CCC3)CC2)CC1
• InChI: InChI=1S/C36H45ClN8O3/c1-3-36(46)41-29-21-30(40-34-23-35(39-24-38-34)45-31(12-19-48-45)25-6-4-7-26(37)20-25)33(47-2)22-32(29)44-13-10-28(11-14-44)43-17-15-42(16-18-43)27-8-5-9-27/h3-4,6-7,20-24,27-28,31H,1,5,8-19H2,2H3,(H,41,46)(H,38,39,40)/t31-/m1/s1
• InChIKey: VOZQCGRZIYCKST-WJOKGBTCSA-N
• XLogP: 6.03
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.26
LogP ≤ 5	6.03
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-[5-[[6-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 155136547) is N-[5-[[6-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[6-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(Cl)c3)ncn2)c(OC)cc1N1CCC(N2CCN(C3CCC3)CC2)CC1.

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

The InChIKey is VOZQCGRZIYCKST-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H45ClN8O3/c1-3-36(46)41-29-21-30(40-34-23-35(39-24-38-34)45-31(12-19-48-45)25-6-4-7-26(37)20-25)33(47-2)22-32(29)44-13-10-28(11-14-44)43-17-15-42(16-18-43)27-8-5-9-27/h3-4,6-7,20-24,27-28,31H,1,5,8-19H2,2H3,(H,41,46)(H,38,39,40)/t31-/m1/s1.

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

N-[5-[[6-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 673.26 g/mol, XLogP of 6.03, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155136547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).