5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-(2-morpholin-4-ylethyl)-1,2-oxazole-3-carboxamide

C33H40ClN7O6S — CID 59764427

About 5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-(2-morpholin-4-ylethyl)-1,2-oxazole-3-carboxamide

5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-(2-morpholin-4-ylethyl)-1,2-oxazole-3-carboxamide (PubChem CID 59764427) has the molecular formula C33H40ClN7O6S and a molecular weight of 698.25 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]-N-(2-morpholin-4-ylethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-(2-morpholin-4-ylethyl)-1,2-oxazole-3-carboxamide
• PubChem CID: 59764427
• Molecular Formula: C33H40ClN7O6S
• Molecular Weight: 698.25 g/mol
• Exact Mass: 697.24
• IUPAC Name: 5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-(2-morpholin-4-ylethyl)-1,2-oxazole-3-carboxamide
• SMILES: Cc1cc(OC(C)C)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1-c1cc(C(=O)NCCN2CCOCC2)no1
• InChI: InChI=1S/C33H40ClN7O6S/c1-20(2)46-29-16-22(5)23(28-18-27(40-47-28)32(42)35-10-11-41-12-14-45-15-13-41)17-26(29)38-33-36-19-24(34)31(39-33)37-25-8-6-7-9-30(25)48(43,44)21(3)4/h6-9,16-21H,10-15H2,1-5H3,(H,35,42)(H2,36,37,38,39)
• InChIKey: CKYGMWTXTXHVQE-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 160.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.25
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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]-N-(2-morpholin-4-ylethyl)-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-(2-morpholin-4-ylethyl)-1,2-oxazole-3-carboxamide (CID 59764427) is 5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-(2-morpholin-4-ylethyl)-1,2-oxazole-3-carboxamide.

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]-N-(2-morpholin-4-ylethyl)-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-(2-morpholin-4-ylethyl)-1,2-oxazole-3-carboxamide is Cc1cc(OC(C)C)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1-c1cc(C(=O)NCCN2CCOCC2)no1.

What is the InChIKey of 5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-(2-morpholin-4-ylethyl)-1,2-oxazole-3-carboxamide?

The InChIKey is CKYGMWTXTXHVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN7O6S/c1-20(2)46-29-16-22(5)23(28-18-27(40-47-28)32(42)35-10-11-41-12-14-45-15-13-41)17-26(29)38-33-36-19-24(34)31(39-33)37-25-8-6-7-9-30(25)48(43,44)21(3)4/h6-9,16-21H,10-15H2,1-5H3,(H,35,42)(H2,36,37,38,39).

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]-N-(2-morpholin-4-ylethyl)-1,2-oxazole-3-carboxamide?

5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-(2-morpholin-4-ylethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 698.25 g/mol, XLogP of 5.61, 13 rotatable bonds, 3 hydrogen bond donors, and 12 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]-N-(2-morpholin-4-ylethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 59764427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).