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

C33H40ClN7O5S — CID 59764371

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

[5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 59764371) has the molecular formula C33H40ClN7O5S and a molecular weight of 682.25 g/mol. Its IUPAC name is [5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]-(4-ethylpiperazin-1-yl)methanone
• PubChem CID: 59764371
• Molecular Formula: C33H40ClN7O5S
• Molecular Weight: 682.25 g/mol
• Exact Mass: 681.25
• IUPAC Name: [5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]-(4-ethylpiperazin-1-yl)methanone
• SMILES: CCN1CCN(C(=O)c2cc(-c3cc(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)C(C)C)n4)c(OC(C)C)cc3C)on2)CC1
• InChI: InChI=1S/C33H40ClN7O5S/c1-7-40-12-14-41(15-13-40)32(42)27-18-28(46-39-27)23-17-26(29(16-22(23)6)45-20(2)3)37-33-35-19-24(34)31(38-33)36-25-10-8-9-11-30(25)47(43,44)21(4)5/h8-11,16-21H,7,12-15H2,1-6H3,(H2,35,36,37,38)
• InChIKey: DVKQUVDMUMWJAS-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 142.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.25
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]-(4-ethylpiperazin-1-yl)methanone (CID 59764371) is [5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]-(4-ethylpiperazin-1-yl)methanone.

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

The canonical SMILES for [5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2cc(-c3cc(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)C(C)C)n4)c(OC(C)C)cc3C)on2)CC1.

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

The InChIKey is DVKQUVDMUMWJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN7O5S/c1-7-40-12-14-41(15-13-40)32(42)27-18-28(46-39-27)23-17-26(29(16-22(23)6)45-20(2)3)37-33-35-19-24(34)31(38-33)36-25-10-8-9-11-30(25)47(43,44)21(4)5/h8-11,16-21H,7,12-15H2,1-6H3,(H2,35,36,37,38).

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

[5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 682.25 g/mol, XLogP of 6.33, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 59764371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).