N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-2-methoxyacetamide

C35H41N5O3 — CID 68697925

About N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-2-methoxyacetamide

N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-2-methoxyacetamide (PubChem CID 68697925) has the molecular formula C35H41N5O3 and a molecular weight of 579.75 g/mol. Its IUPAC name is N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-2-methoxyacetamide
• PubChem CID: 68697925
• Molecular Formula: C35H41N5O3
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.32
• IUPAC Name: N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-2-methoxyacetamide
• SMILES: COCC(=O)N[C@@H](Cc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1)[C@@H](O)CNC1(c2cccc(C(C)C)c2)CC1
• InChI: InChI=1S/C35H41N5O3/c1-24(2)27-10-7-11-28(19-27)35(16-17-35)38-21-32(41)31(40-34(42)22-43-3)18-25-12-14-29(15-13-25)39-33-20-30(36-23-37-33)26-8-5-4-6-9-26/h4-15,19-20,23-24,31-32,38,41H,16-18,21-22H2,1-3H3,(H,40,42)(H,36,37,39)/t31-,32-/m0/s1
• InChIKey: BBLLRESGRDBGIM-ACHIHNKUSA-N
• XLogP: 5.32
• TPSA: 108.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.75
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-2-methoxyacetamide?

The IUPAC name of N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-2-methoxyacetamide (CID 68697925) is N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-2-methoxyacetamide.

What is the SMILES notation for N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-2-methoxyacetamide?

The canonical SMILES for N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-2-methoxyacetamide is COCC(=O)N[C@@H](Cc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1)[C@@H](O)CNC1(c2cccc(C(C)C)c2)CC1.

What is the InChIKey of N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-2-methoxyacetamide?

The InChIKey is BBLLRESGRDBGIM-ACHIHNKUSA-N. The full InChI is InChI=1S/C35H41N5O3/c1-24(2)27-10-7-11-28(19-27)35(16-17-35)38-21-32(41)31(40-34(42)22-43-3)18-25-12-14-29(15-13-25)39-33-20-30(36-23-37-33)26-8-5-4-6-9-26/h4-15,19-20,23-24,31-32,38,41H,16-18,21-22H2,1-3H3,(H,40,42)(H,36,37,39)/t31-,32-/m0/s1.

What are the key properties of N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-2-methoxyacetamide?

N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-2-methoxyacetamide has a molecular weight of 579.75 g/mol, XLogP of 5.32, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-2-methoxyacetamide is sourced from PubChem (CID 68697925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).