5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(morpholin-4-ylmethyl)-4-(propan-2-yloxymethyl)benzamide

C29H37ClN6O5S — CID 123745463

About 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(morpholin-4-ylmethyl)-4-(propan-2-yloxymethyl)benzamide

5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(morpholin-4-ylmethyl)-4-(propan-2-yloxymethyl)benzamide (PubChem CID 123745463) has the molecular formula C29H37ClN6O5S and a molecular weight of 617.17 g/mol. Its IUPAC name is 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(morpholin-4-ylmethyl)-4-(propan-2-yloxymethyl)benzamide.

Molecular Properties

• Compound Name: 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(morpholin-4-ylmethyl)-4-(propan-2-yloxymethyl)benzamide
• PubChem CID: 123745463
• Molecular Formula: C29H37ClN6O5S
• Molecular Weight: 617.17 g/mol
• Exact Mass: 616.22
• IUPAC Name: 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(morpholin-4-ylmethyl)-4-(propan-2-yloxymethyl)benzamide
• SMILES: CC(C)OCc1cc(CN2CCOCC2)c(C(N)=O)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C29H37ClN6O5S/c1-18(2)41-17-21-13-20(16-36-9-11-40-12-10-36)22(27(31)37)14-25(21)34-29-32-15-23(30)28(35-29)33-24-7-5-6-8-26(24)42(38,39)19(3)4/h5-8,13-15,18-19H,9-12,16-17H2,1-4H3,(H2,31,37)(H2,32,33,34,35)
• InChIKey: BRWXJMAPMGEEAR-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 148.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.17
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(morpholin-4-ylmethyl)-4-(propan-2-yloxymethyl)benzamide?

The IUPAC name of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(morpholin-4-ylmethyl)-4-(propan-2-yloxymethyl)benzamide (CID 123745463) is 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(morpholin-4-ylmethyl)-4-(propan-2-yloxymethyl)benzamide.

What is the SMILES notation for 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(morpholin-4-ylmethyl)-4-(propan-2-yloxymethyl)benzamide?

The canonical SMILES for 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(morpholin-4-ylmethyl)-4-(propan-2-yloxymethyl)benzamide is CC(C)OCc1cc(CN2CCOCC2)c(C(N)=O)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(morpholin-4-ylmethyl)-4-(propan-2-yloxymethyl)benzamide?

The InChIKey is BRWXJMAPMGEEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN6O5S/c1-18(2)41-17-21-13-20(16-36-9-11-40-12-10-36)22(27(31)37)14-25(21)34-29-32-15-23(30)28(35-29)33-24-7-5-6-8-26(24)42(38,39)19(3)4/h5-8,13-15,18-19H,9-12,16-17H2,1-4H3,(H2,31,37)(H2,32,33,34,35).

What are the key properties of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(morpholin-4-ylmethyl)-4-(propan-2-yloxymethyl)benzamide?

5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(morpholin-4-ylmethyl)-4-(propan-2-yloxymethyl)benzamide has a molecular weight of 617.17 g/mol, XLogP of 4.66, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(morpholin-4-ylmethyl)-4-(propan-2-yloxymethyl)benzamide is sourced from PubChem (CID 123745463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).