ethyl 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindole-2-carboxylate

C27H30ClN5O6S — CID 59764426

About ethyl 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindole-2-carboxylate

ethyl 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindole-2-carboxylate (PubChem CID 59764426) has the molecular formula C27H30ClN5O6S and a molecular weight of 588.09 g/mol. Its IUPAC name is ethyl 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindole-2-carboxylate
• PubChem CID: 59764426
• Molecular Formula: C27H30ClN5O6S
• Molecular Weight: 588.09 g/mol
• Exact Mass: 587.16
• IUPAC Name: ethyl 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindole-2-carboxylate
• SMILES: CCOC(=O)N1Cc2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C1=O
• InChI: InChI=1S/C27H30ClN5O6S/c1-6-38-27(35)33-14-17-11-22(39-15(2)3)21(12-18(17)25(33)34)31-26-29-13-19(28)24(32-26)30-20-9-7-8-10-23(20)40(36,37)16(4)5/h7-13,15-16H,6,14H2,1-5H3,(H2,29,30,31,32)
• InChIKey: YTBDXKMFNCPJSX-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.09
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindole-2-carboxylate?

The IUPAC name of ethyl 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindole-2-carboxylate (CID 59764426) is ethyl 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindole-2-carboxylate.

What is the SMILES notation for ethyl 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindole-2-carboxylate?

The canonical SMILES for ethyl 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindole-2-carboxylate is CCOC(=O)N1Cc2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C1=O.

What is the InChIKey of ethyl 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindole-2-carboxylate?

The InChIKey is YTBDXKMFNCPJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O6S/c1-6-38-27(35)33-14-17-11-22(39-15(2)3)21(12-18(17)25(33)34)31-26-29-13-19(28)24(32-26)30-20-9-7-8-10-23(20)40(36,37)16(4)5/h7-13,15-16H,6,14H2,1-5H3,(H2,29,30,31,32).

What are the key properties of ethyl 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindole-2-carboxylate?

ethyl 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindole-2-carboxylate has a molecular weight of 588.09 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindole-2-carboxylate is sourced from PubChem (CID 59764426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).