N-[(3S)-1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]pyrrolidin-3-yl]-N-methylacetamide;1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C79H98N18O12 — CID 157210285

About N-[(3S)-1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]pyrrolidin-3-yl]-N-methylacetamide;1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

N-[(3S)-1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]pyrrolidin-3-yl]-N-methylacetamide;1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 157210285) has the molecular formula C79H98N18O12 and a molecular weight of 1491.77 g/mol. Its IUPAC name is N-[(3S)-1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]pyrrolidin-3-yl]-N-methylacetamide;1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: N-[(3S)-1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]pyrrolidin-3-yl]-N-methylacetamide;1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 157210285
• Molecular Formula: C79H98N18O12
• Molecular Weight: 1491.77 g/mol
• Exact Mass: 1490.76
• IUPAC Name: N-[(3S)-1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]pyrrolidin-3-yl]-N-methylacetamide;1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CC[C@H](N(C)C(C)=O)C3)n2)c1.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(C(C)=O)C4(CC4)C3)n2)c1.CNCC(O)COc1cccc(-c2nc(Cc3cnc(OC)nc3)cc(-c3c(C)noc3C)n2)c1
• InChI: InChI=1S/C27H34N6O4.C27H36N6O4.C25H28N6O4/c1-17-25(18(2)37-31-17)23-13-24(32-10-11-33(19(3)34)27(16-32)8-9-27)30-26(29-23)20-6-5-7-22(12-20)36-15-21(35)14-28-4;1-16-25(24-17(2)31-37-18(24)3)29-26(20-8-7-9-23(12-20)36-15-22(35)13-28-5)30-27(16)33-11-10-21(14-33)32(6)19(4)34;1-15-23(16(2)35-31-15)22-10-19(8-17-11-27-25(33-4)28-12-17)29-24(30-22)18-6-5-7-21(9-18)34-14-20(32)13-26-3/h5-7,12-13,21,28,35H,8-11,14-16H2,1-4H3;7-9,12,21-22,28,35H,10-11,13-15H2,1-6H3;5-7,9-12,20,26,32H,8,13-14H2,1-4H3/t;21-,22?;/m.0./s1
• InChIKey: ARUSTLFGHWNOFC-KUUQNHIJSA-N
• XLogP: 8.08
• TPSA: 362.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1491.77
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]pyrrolidin-3-yl]-N-methylacetamide;1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of N-[(3S)-1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]pyrrolidin-3-yl]-N-methylacetamide;1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 157210285) is N-[(3S)-1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]pyrrolidin-3-yl]-N-methylacetamide;1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for N-[(3S)-1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]pyrrolidin-3-yl]-N-methylacetamide;1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for N-[(3S)-1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]pyrrolidin-3-yl]-N-methylacetamide;1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CC[C@H](N(C)C(C)=O)C3)n2)c1.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(C(C)=O)C4(CC4)C3)n2)c1.CNCC(O)COc1cccc(-c2nc(Cc3cnc(OC)nc3)cc(-c3c(C)noc3C)n2)c1.

What is the InChIKey of N-[(3S)-1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]pyrrolidin-3-yl]-N-methylacetamide;1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is ARUSTLFGHWNOFC-KUUQNHIJSA-N. The full InChI is InChI=1S/C27H34N6O4.C27H36N6O4.C25H28N6O4/c1-17-25(18(2)37-31-17)23-13-24(32-10-11-33(19(3)34)27(16-32)8-9-27)30-26(29-23)20-6-5-7-22(12-20)36-15-21(35)14-28-4;1-16-25(24-17(2)31-37-18(24)3)29-26(20-8-7-9-23(12-20)36-15-22(35)13-28-5)30-27(16)33-11-10-21(14-33)32(6)19(4)34;1-15-23(16(2)35-31-15)22-10-19(8-17-11-27-25(33-4)28-12-17)29-24(30-22)18-6-5-7-21(9-18)34-14-20(32)13-26-3/h5-7,12-13,21,28,35H,8-11,14-16H2,1-4H3;7-9,12,21-22,28,35H,10-11,13-15H2,1-6H3;5-7,9-12,20,26,32H,8,13-14H2,1-4H3/t;21-,22?;/m.0./s1.

What are the key properties of N-[(3S)-1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]pyrrolidin-3-yl]-N-methylacetamide;1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

N-[(3S)-1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]pyrrolidin-3-yl]-N-methylacetamide;1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 1491.77 g/mol, XLogP of 8.08, 27 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]pyrrolidin-3-yl]-N-methylacetamide;1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 157210285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).