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

C27H36N6O4 — CID 118881066

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

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 (PubChem CID 118881066) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 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.

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
• PubChem CID: 118881066
• Molecular Formula: C27H36N6O4
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.28
• 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
• SMILES: CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CC[C@H](N(C)C(C)=O)C3)n2)c1
• InChI: InChI=1S/C27H36N6O4/c1-16-25(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/h7-9,12,21-22,28,35H,10-11,13-15H2,1-6H3/t21-,22?/m0/s1
• InChIKey: UGVDCRVOWHIVPA-HMTLIYDFSA-N
• XLogP: 2.74
• TPSA: 116.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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?

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 (CID 118881066) 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.

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?

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 is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CC[C@H](N(C)C(C)=O)C3)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?

The InChIKey is UGVDCRVOWHIVPA-HMTLIYDFSA-N. The full InChI is InChI=1S/C27H36N6O4/c1-16-25(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/h7-9,12,21-22,28,35H,10-11,13-15H2,1-6H3/t21-,22?/m0/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?

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 has a molecular weight of 508.62 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 118881066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).