[5-[2-methyl-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]methanol

C28H33N5O5S — CID 59764424

About [5-[2-methyl-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]methanol

[5-[2-methyl-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]methanol (PubChem CID 59764424) has the molecular formula C28H33N5O5S and a molecular weight of 551.67 g/mol. Its IUPAC name is [5-[2-methyl-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]methanol.

Molecular Properties

• Compound Name: [5-[2-methyl-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]methanol
• PubChem CID: 59764424
• Molecular Formula: C28H33N5O5S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.22
• IUPAC Name: [5-[2-methyl-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]methanol
• SMILES: Cc1cc(OC(C)C)c(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1-c1cc(CO)no1
• InChI: InChI=1S/C28H33N5O5S/c1-16(2)37-25-11-18(5)21(24-12-20(15-34)33-38-24)13-23(25)31-28-29-14-19(6)27(32-28)30-22-9-7-8-10-26(22)39(35,36)17(3)4/h7-14,16-17,34H,15H2,1-6H3,(H2,29,30,31,32)
• InChIKey: HMTSQYWOVPVSFQ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 139.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [5-[2-methyl-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]methanol?

The IUPAC name of [5-[2-methyl-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]methanol (CID 59764424) is [5-[2-methyl-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]methanol.

What is the SMILES notation for [5-[2-methyl-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]methanol?

The canonical SMILES for [5-[2-methyl-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]methanol is Cc1cc(OC(C)C)c(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1-c1cc(CO)no1.

What is the InChIKey of [5-[2-methyl-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]methanol?

The InChIKey is HMTSQYWOVPVSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5S/c1-16(2)37-25-11-18(5)21(24-12-20(15-34)33-38-24)13-23(25)31-28-29-14-19(6)27(32-28)30-22-9-7-8-10-26(22)39(35,36)17(3)4/h7-14,16-17,34H,15H2,1-6H3,(H2,29,30,31,32).

What are the key properties of [5-[2-methyl-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]methanol?

[5-[2-methyl-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]methanol has a molecular weight of 551.67 g/mol, XLogP of 5.70, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-methyl-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]methanol is sourced from PubChem (CID 59764424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).