2-[[2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methoxy]propanoic acid

C25H26ClN3O3 — CID 127035201

About 2-[[2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methoxy]propanoic acid

2-[[2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methoxy]propanoic acid (PubChem CID 127035201) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is 2-[[2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methoxy]propanoic acid
• PubChem CID: 127035201
• Molecular Formula: C25H26ClN3O3
• Molecular Weight: 451.95 g/mol
• Exact Mass: 451.17
• IUPAC Name: 2-[[2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methoxy]propanoic acid
• SMILES: Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc(Cl)c(COC(C)C(=O)O)c2)n1
• InChI: InChI=1S/C25H26ClN3O3/c1-15(25(30)31)32-14-19-12-18(10-11-21(19)26)23-13-24(28-16(2)27-23)29-22-9-5-7-17-6-3-4-8-20(17)22/h3-4,6,8,10-13,15,22H,5,7,9,14H2,1-2H3,(H,30,31)(H,27,28,29)/t15?,22-/m1/s1
• InChIKey: IBAVFOZGFYBMEL-ZZAPORBBSA-N
• XLogP: 5.58
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.95
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methoxy]propanoic acid?

The IUPAC name of 2-[[2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methoxy]propanoic acid (CID 127035201) is 2-[[2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methoxy]propanoic acid.

What is the SMILES notation for 2-[[2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methoxy]propanoic acid?

The canonical SMILES for 2-[[2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methoxy]propanoic acid is Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc(Cl)c(COC(C)C(=O)O)c2)n1.

What is the InChIKey of 2-[[2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methoxy]propanoic acid?

The InChIKey is IBAVFOZGFYBMEL-ZZAPORBBSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c1-15(25(30)31)32-14-19-12-18(10-11-21(19)26)23-13-24(28-16(2)27-23)29-22-9-5-7-17-6-3-4-8-20(17)22/h3-4,6,8,10-13,15,22H,5,7,9,14H2,1-2H3,(H,30,31)(H,27,28,29)/t15?,22-/m1/s1.

What are the key properties of 2-[[2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methoxy]propanoic acid?

2-[[2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methoxy]propanoic acid has a molecular weight of 451.95 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methoxy]propanoic acid is sourced from PubChem (CID 127035201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).