2-[4-amino-5-[[3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylphenyl]methoxy]-2-methylphenyl]acetonitrile

C23H23Cl2N5O3S — CID 134451600

About 2-[4-amino-5-[[3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylphenyl]methoxy]-2-methylphenyl]acetonitrile

2-[4-amino-5-[[3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylphenyl]methoxy]-2-methylphenyl]acetonitrile (PubChem CID 134451600) has the molecular formula C23H23Cl2N5O3S and a molecular weight of 520.44 g/mol. Its IUPAC name is 2-[4-amino-5-[[3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylphenyl]methoxy]-2-methylphenyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-amino-5-[[3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylphenyl]methoxy]-2-methylphenyl]acetonitrile
• PubChem CID: 134451600
• Molecular Formula: C23H23Cl2N5O3S
• Molecular Weight: 520.44 g/mol
• Exact Mass: 519.09
• IUPAC Name: 2-[4-amino-5-[[3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylphenyl]methoxy]-2-methylphenyl]acetonitrile
• SMILES: Cc1cc(N)c(OCc2ccc(S(=O)(=O)C(C)C)c(Nc3nc(Cl)ncc3Cl)c2)cc1CC#N
• InChI: InChI=1S/C23H23Cl2N5O3S/c1-13(2)34(31,32)21-5-4-15(9-19(21)29-22-17(24)11-28-23(25)30-22)12-33-20-10-16(6-7-26)14(3)8-18(20)27/h4-5,8-11,13H,6,12,27H2,1-3H3,(H,28,29,30)
• InChIKey: NUWLUIOOGWDPGZ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 130.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.44
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-5-[[3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylphenyl]methoxy]-2-methylphenyl]acetonitrile?

The IUPAC name of 2-[4-amino-5-[[3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylphenyl]methoxy]-2-methylphenyl]acetonitrile (CID 134451600) is 2-[4-amino-5-[[3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylphenyl]methoxy]-2-methylphenyl]acetonitrile.

What is the SMILES notation for 2-[4-amino-5-[[3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylphenyl]methoxy]-2-methylphenyl]acetonitrile?

The canonical SMILES for 2-[4-amino-5-[[3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylphenyl]methoxy]-2-methylphenyl]acetonitrile is Cc1cc(N)c(OCc2ccc(S(=O)(=O)C(C)C)c(Nc3nc(Cl)ncc3Cl)c2)cc1CC#N.

What is the InChIKey of 2-[4-amino-5-[[3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylphenyl]methoxy]-2-methylphenyl]acetonitrile?

The InChIKey is NUWLUIOOGWDPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O3S/c1-13(2)34(31,32)21-5-4-15(9-19(21)29-22-17(24)11-28-23(25)30-22)12-33-20-10-16(6-7-26)14(3)8-18(20)27/h4-5,8-11,13H,6,12,27H2,1-3H3,(H,28,29,30).

What are the key properties of 2-[4-amino-5-[[3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylphenyl]methoxy]-2-methylphenyl]acetonitrile?

2-[4-amino-5-[[3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylphenyl]methoxy]-2-methylphenyl]acetonitrile has a molecular weight of 520.44 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-5-[[3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylphenyl]methoxy]-2-methylphenyl]acetonitrile is sourced from PubChem (CID 134451600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).