(2S)-2-[(6-benzylsulfanylpyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid

C26H21Cl2N5O3S — CID 69419743

About (2S)-2-[(6-benzylsulfanylpyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid

(2S)-2-[(6-benzylsulfanylpyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (PubChem CID 69419743) has the molecular formula C26H21Cl2N5O3S and a molecular weight of 554.46 g/mol. Its IUPAC name is (2S)-2-[(6-benzylsulfanylpyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(6-benzylsulfanylpyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
• PubChem CID: 69419743
• Molecular Formula: C26H21Cl2N5O3S
• Molecular Weight: 554.46 g/mol
• Exact Mass: 553.07
• IUPAC Name: (2S)-2-[(6-benzylsulfanylpyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
• SMILES: O=C(Nc1ccc(C[C@H](Nc2cc(SCc3ccccc3)ncn2)C(=O)O)cc1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C26H21Cl2N5O3S/c27-19-12-29-13-20(28)24(19)25(34)32-18-8-6-16(7-9-18)10-21(26(35)36)33-22-11-23(31-15-30-22)37-14-17-4-2-1-3-5-17/h1-9,11-13,15,21H,10,14H2,(H,32,34)(H,35,36)(H,30,31,33)/t21-/m0/s1
• InChIKey: IMJZLXNGVWMANO-NRFANRHFSA-N
• XLogP: 5.83
• TPSA: 117.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.46
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-benzylsulfanylpyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(6-benzylsulfanylpyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (CID 69419743) is (2S)-2-[(6-benzylsulfanylpyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(6-benzylsulfanylpyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(6-benzylsulfanylpyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is O=C(Nc1ccc(C[C@H](Nc2cc(SCc3ccccc3)ncn2)C(=O)O)cc1)c1c(Cl)cncc1Cl.

What is the InChIKey of (2S)-2-[(6-benzylsulfanylpyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?

The InChIKey is IMJZLXNGVWMANO-NRFANRHFSA-N. The full InChI is InChI=1S/C26H21Cl2N5O3S/c27-19-12-29-13-20(28)24(19)25(34)32-18-8-6-16(7-9-18)10-21(26(35)36)33-22-11-23(31-15-30-22)37-14-17-4-2-1-3-5-17/h1-9,11-13,15,21H,10,14H2,(H,32,34)(H,35,36)(H,30,31,33)/t21-/m0/s1.

What are the key properties of (2S)-2-[(6-benzylsulfanylpyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?

(2S)-2-[(6-benzylsulfanylpyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 554.46 g/mol, XLogP of 5.83, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(6-benzylsulfanylpyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 69419743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).