2-N-[5-(2-aminoethyl)-2-methoxy-4-(2-methyl-2H-imidazol-4-yl)phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C26H30ClN7O3S — CID 134449997

About 2-N-[5-(2-aminoethyl)-2-methoxy-4-(2-methyl-2H-imidazol-4-yl)phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

2-N-[5-(2-aminoethyl)-2-methoxy-4-(2-methyl-2H-imidazol-4-yl)phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 134449997) has the molecular formula C26H30ClN7O3S and a molecular weight of 556.09 g/mol. Its IUPAC name is 2-N-[5-(2-aminoethyl)-2-methoxy-4-(2-methyl-2H-imidazol-4-yl)phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[5-(2-aminoethyl)-2-methoxy-4-(2-methyl-2H-imidazol-4-yl)phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 134449997
• Molecular Formula: C26H30ClN7O3S
• Molecular Weight: 556.09 g/mol
• Exact Mass: 555.18
• IUPAC Name: 2-N-[5-(2-aminoethyl)-2-methoxy-4-(2-methyl-2H-imidazol-4-yl)phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(C2=NC(C)N=C2)c(CCN)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C26H30ClN7O3S/c1-15(2)38(35,36)24-8-6-5-7-20(24)32-25-19(27)13-30-26(34-25)33-21-11-17(9-10-28)18(12-23(21)37-4)22-14-29-16(3)31-22/h5-8,11-16H,9-10,28H2,1-4H3,(H2,30,32,33,34)
• InChIKey: GCOHYEKTOQNKTL-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 143.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.09
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-(2-aminoethyl)-2-methoxy-4-(2-methyl-2H-imidazol-4-yl)phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[5-(2-aminoethyl)-2-methoxy-4-(2-methyl-2H-imidazol-4-yl)phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 134449997) is 2-N-[5-(2-aminoethyl)-2-methoxy-4-(2-methyl-2H-imidazol-4-yl)phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[5-(2-aminoethyl)-2-methoxy-4-(2-methyl-2H-imidazol-4-yl)phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[5-(2-aminoethyl)-2-methoxy-4-(2-methyl-2H-imidazol-4-yl)phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1cc(C2=NC(C)N=C2)c(CCN)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of 2-N-[5-(2-aminoethyl)-2-methoxy-4-(2-methyl-2H-imidazol-4-yl)phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is GCOHYEKTOQNKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O3S/c1-15(2)38(35,36)24-8-6-5-7-20(24)32-25-19(27)13-30-26(34-25)33-21-11-17(9-10-28)18(12-23(21)37-4)22-14-29-16(3)31-22/h5-8,11-16H,9-10,28H2,1-4H3,(H2,30,32,33,34).

What are the key properties of 2-N-[5-(2-aminoethyl)-2-methoxy-4-(2-methyl-2H-imidazol-4-yl)phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

2-N-[5-(2-aminoethyl)-2-methoxy-4-(2-methyl-2H-imidazol-4-yl)phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 556.09 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[5-(2-aminoethyl)-2-methoxy-4-(2-methyl-2H-imidazol-4-yl)phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 134449997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).