N-[5-[[6-[(3R)-3-(4-chloro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-fluoro-5-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-[(3R)-3-(4-fluoro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide

C104H127ClF2N22O11 — CID 167674085

About N-[5-[[6-[(3R)-3-(4-chloro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-fluoro-5-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-[(3R)-3-(4-fluoro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide

N-[5-[[6-[(3R)-3-(4-chloro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-fluoro-5-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-[(3R)-3-(4-fluoro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 167674085) has the molecular formula C104H127ClF2N22O11 and a molecular weight of 1934.75 g/mol. Its IUPAC name is N-[5-[[6-[(3R)-3-(4-chloro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-fluoro-5-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-[(3R)-3-(4-fluoro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[(3R)-3-(4-chloro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-fluoro-5-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-[(3R)-3-(4-fluoro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 167674085
• Molecular Formula: C104H127ClF2N22O11
• Molecular Weight: 1934.75 g/mol
• Exact Mass: 1932.97
• IUPAC Name: N-[5-[[6-[(3R)-3-(4-chloro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-fluoro-5-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-[(3R)-3-(4-fluoro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cc(C)cc(F)c3)ncn2)c(OC)cc1N1CCC(N2CCC(N(C)C)CC2)CC1.C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3ccc(Cl)c(C)c3)ncn2)c(OC)cc1N1CCC(N2C[C@H]3C[C@@H]2CO3)CC1.C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3ccc(F)c(C)c3)ncn2)c(OC)cc1N1CCC(N2C[C@H]3C[C@@H]2CO3)CC1
• InChI: InChI=1S/C36H47FN8O3.C34H40ClN7O4.C34H40FN7O4/c1-6-36(46)41-29-20-30(33(47-5)21-32(29)44-14-9-28(10-15-44)43-12-7-27(8-13-43)42(3)4)40-34-22-35(39-23-38-34)45-31(11-16-48-45)25-17-24(2)18-26(37)19-25;2*1-4-34(43)39-27-15-28(31(44-3)16-30(27)40-10-7-23(8-11-40)41-18-25-14-24(41)19-45-25)38-32-17-33(37-20-36-32)42-29(9-12-46-42)22-5-6-26(35)21(2)13-22/h6,17-23,27-28,31H,1,7-16H2,2-5H3,(H,41,46)(H,38,39,40);2*4-6,13,15-17,20,23-25,29H,1,7-12,14,18-19H2,2-3H3,(H,39,43)(H,36,37,38)/t31-;2*24-,25-,29-/m111/s1
• InChIKey: UOEJQGPPDFQDME-XARZXFKJSA-N
• XLogP: 16.44
• TPSA: 306.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 28
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1934.75
LogP ≤ 5	16.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

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-(4-chloro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-fluoro-5-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-[(3R)-3-(4-fluoro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[(3R)-3-(4-chloro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-fluoro-5-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-[(3R)-3-(4-fluoro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide (CID 167674085) is N-[5-[[6-[(3R)-3-(4-chloro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-fluoro-5-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-[(3R)-3-(4-fluoro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-[(3R)-3-(4-chloro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-fluoro-5-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-[(3R)-3-(4-fluoro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-[(3R)-3-(4-chloro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-fluoro-5-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-[(3R)-3-(4-fluoro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cc(C)cc(F)c3)ncn2)c(OC)cc1N1CCC(N2CCC(N(C)C)CC2)CC1.C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3ccc(Cl)c(C)c3)ncn2)c(OC)cc1N1CCC(N2C[C@H]3C[C@@H]2CO3)CC1.C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3ccc(F)c(C)c3)ncn2)c(OC)cc1N1CCC(N2C[C@H]3C[C@@H]2CO3)CC1.

What is the InChIKey of N-[5-[[6-[(3R)-3-(4-chloro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-fluoro-5-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-[(3R)-3-(4-fluoro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is UOEJQGPPDFQDME-XARZXFKJSA-N. The full InChI is InChI=1S/C36H47FN8O3.C34H40ClN7O4.C34H40FN7O4/c1-6-36(46)41-29-20-30(33(47-5)21-32(29)44-14-9-28(10-15-44)43-12-7-27(8-13-43)42(3)4)40-34-22-35(39-23-38-34)45-31(11-16-48-45)25-17-24(2)18-26(37)19-25;2*1-4-34(43)39-27-15-28(31(44-3)16-30(27)40-10-7-23(8-11-40)41-18-25-14-24(41)19-45-25)38-32-17-33(37-20-36-32)42-29(9-12-46-42)22-5-6-26(35)21(2)13-22/h6,17-23,27-28,31H,1,7-16H2,2-5H3,(H,41,46)(H,38,39,40);2*4-6,13,15-17,20,23-25,29H,1,7-12,14,18-19H2,2-3H3,(H,39,43)(H,36,37,38)/t31-;2*24-,25-,29-/m111/s1.

What are the key properties of N-[5-[[6-[(3R)-3-(4-chloro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-fluoro-5-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-[(3R)-3-(4-fluoro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide?

N-[5-[[6-[(3R)-3-(4-chloro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-fluoro-5-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-[(3R)-3-(4-fluoro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 1934.75 g/mol, XLogP of 16.44, 28 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[(3R)-3-(4-chloro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-fluoro-5-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-[(3R)-3-(4-fluoro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 167674085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).