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

C31H33F4N7O3 — CID 169287025

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

N-[2-(4-cyclopropylpiperazin-1-yl)-5-[[6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 169287025) has the molecular formula C31H33F4N7O3 and a molecular weight of 627.64 g/mol. Its IUPAC name is N-[2-(4-cyclopropylpiperazin-1-yl)-5-[[6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-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-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 169287025
• Molecular Formula: C31H33F4N7O3
• Molecular Weight: 627.64 g/mol
• Exact Mass: 627.26
• IUPAC Name: N-[2-(4-cyclopropylpiperazin-1-yl)-5-[[6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cc(F)cc(C(F)(F)F)c3)ncn2)c(OC)cc1N1CCN(C2CC2)CC1
• InChI: InChI=1S/C31H33F4N7O3/c1-3-30(43)39-23-15-24(27(44-2)16-26(23)41-9-7-40(8-10-41)22-4-5-22)38-28-17-29(37-18-36-28)42-25(6-11-45-42)19-12-20(31(33,34)35)14-21(32)13-19/h3,12-18,22,25H,1,4-11H2,2H3,(H,39,43)(H,36,37,38)/t25-/m1/s1
• InChIKey: JYVGGRUFHVBOCH-RUZDIDTESA-N
• XLogP: 5.68
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.64
LogP ≤ 5	5.68
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-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-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-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 169287025) is N-[2-(4-cyclopropylpiperazin-1-yl)-5-[[6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-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-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-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-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cc(F)cc(C(F)(F)F)c3)ncn2)c(OC)cc1N1CCN(C2CC2)CC1.

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

The InChIKey is JYVGGRUFHVBOCH-RUZDIDTESA-N. The full InChI is InChI=1S/C31H33F4N7O3/c1-3-30(43)39-23-15-24(27(44-2)16-26(23)41-9-7-40(8-10-41)22-4-5-22)38-28-17-29(37-18-36-28)42-25(6-11-45-42)19-12-20(31(33,34)35)14-21(32)13-19/h3,12-18,22,25H,1,4-11H2,2H3,(H,39,43)(H,36,37,38)/t25-/m1/s1.

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

N-[2-(4-cyclopropylpiperazin-1-yl)-5-[[6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 627.64 g/mol, XLogP of 5.68, 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-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 169287025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).