2-N-[5-[3-(diethylaminomethyl)-1,2-oxazol-5-yl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C32H42N6O4S — CID 59764413

About 2-N-[5-[3-(diethylaminomethyl)-1,2-oxazol-5-yl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

2-N-[5-[3-(diethylaminomethyl)-1,2-oxazol-5-yl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 59764413) has the molecular formula C32H42N6O4S and a molecular weight of 606.79 g/mol. Its IUPAC name is 2-N-[5-[3-(diethylaminomethyl)-1,2-oxazol-5-yl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[5-[3-(diethylaminomethyl)-1,2-oxazol-5-yl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 59764413
• Molecular Formula: C32H42N6O4S
• Molecular Weight: 606.79 g/mol
• Exact Mass: 606.30
• IUPAC Name: 2-N-[5-[3-(diethylaminomethyl)-1,2-oxazol-5-yl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: CCN(CC)Cc1cc(-c2cc(Nc3ncc(C)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC(C)C)cc2C)on1
• InChI: InChI=1S/C32H42N6O4S/c1-9-38(10-2)19-24-16-28(42-37-24)25-17-27(29(15-22(25)7)41-20(3)4)35-32-33-18-23(8)31(36-32)34-26-13-11-12-14-30(26)43(39,40)21(5)6/h11-18,20-21H,9-10,19H2,1-8H3,(H2,33,34,35,36)
• InChIKey: JOLCPPDOOCGPFB-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 122.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.79
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-[3-(diethylaminomethyl)-1,2-oxazol-5-yl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[5-[3-(diethylaminomethyl)-1,2-oxazol-5-yl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 59764413) is 2-N-[5-[3-(diethylaminomethyl)-1,2-oxazol-5-yl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[5-[3-(diethylaminomethyl)-1,2-oxazol-5-yl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[5-[3-(diethylaminomethyl)-1,2-oxazol-5-yl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CCN(CC)Cc1cc(-c2cc(Nc3ncc(C)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC(C)C)cc2C)on1.

What is the InChIKey of 2-N-[5-[3-(diethylaminomethyl)-1,2-oxazol-5-yl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is JOLCPPDOOCGPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O4S/c1-9-38(10-2)19-24-16-28(42-37-24)25-17-27(29(15-22(25)7)41-20(3)4)35-32-33-18-23(8)31(36-32)34-26-13-11-12-14-30(26)43(39,40)21(5)6/h11-18,20-21H,9-10,19H2,1-8H3,(H2,33,34,35,36).

What are the key properties of 2-N-[5-[3-(diethylaminomethyl)-1,2-oxazol-5-yl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

2-N-[5-[3-(diethylaminomethyl)-1,2-oxazol-5-yl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 606.79 g/mol, XLogP of 7.05, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[5-[3-(diethylaminomethyl)-1,2-oxazol-5-yl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59764413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).