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

C36H43F3N8O3 — CID 155696020

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

N-[2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 155696020) has the molecular formula C36H43F3N8O3 and a molecular weight of 692.79 g/mol. Its IUPAC name is N-[2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 155696020
• Molecular Formula: C36H43F3N8O3
• Molecular Weight: 692.79 g/mol
• Exact Mass: 692.34
• IUPAC Name: N-[2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3c(F)ccc(F)c3F)ncn2)c(OC)cc1N1CCC(N2CCN(C3CCC3)CC2)CC1
• InChI: InChI=1S/C36H43F3N8O3/c1-3-34(48)43-27-19-28(42-32-21-33(41-22-40-32)47-29(11-18-50-47)35-25(37)7-8-26(38)36(35)39)31(49-2)20-30(27)46-12-9-24(10-13-46)45-16-14-44(15-17-45)23-5-4-6-23/h3,7-8,19-24,29H,1,4-6,9-18H2,2H3,(H,43,48)(H,40,41,42)/t29-/m1/s1
• InChIKey: CDJJRTTULBVXSI-GDLZYMKVSA-N
• XLogP: 5.79
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.79
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 155696020) is N-[2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3c(F)ccc(F)c3F)ncn2)c(OC)cc1N1CCC(N2CCN(C3CCC3)CC2)CC1.

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

The InChIKey is CDJJRTTULBVXSI-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H43F3N8O3/c1-3-34(48)43-27-19-28(42-32-21-33(41-22-40-32)47-29(11-18-50-47)35-25(37)7-8-26(38)36(35)39)31(49-2)20-30(27)46-12-9-24(10-13-46)45-16-14-44(15-17-45)23-5-4-6-23/h3,7-8,19-24,29H,1,4-6,9-18H2,2H3,(H,43,48)(H,40,41,42)/t29-/m1/s1.

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

N-[2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 692.79 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 155696020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).