tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-[6-(4-morpholin-4-ylpyrimidin-2-yl)naphthalen-2-yl]amino]acetate

C30H30Cl2N4O4S — CID 143878896

About tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-[6-(4-morpholin-4-ylpyrimidin-2-yl)naphthalen-2-yl]amino]acetate

tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-[6-(4-morpholin-4-ylpyrimidin-2-yl)naphthalen-2-yl]amino]acetate (PubChem CID 143878896) has the molecular formula C30H30Cl2N4O4S and a molecular weight of 613.57 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-[6-(4-morpholin-4-ylpyrimidin-2-yl)naphthalen-2-yl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-[6-(4-morpholin-4-ylpyrimidin-2-yl)naphthalen-2-yl]amino]acetate
• PubChem CID: 143878896
• Molecular Formula: C30H30Cl2N4O4S
• Molecular Weight: 613.57 g/mol
• Exact Mass: 612.14
• IUPAC Name: tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-[6-(4-morpholin-4-ylpyrimidin-2-yl)naphthalen-2-yl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CN(c1ccc2cc(-c3nccc(N4CCOCC4)n3)ccc2c1)S(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C30H30Cl2N4O4S/c1-30(2,3)40-28(37)19-36(41(38)26-17-23(31)16-24(32)18-26)25-7-6-20-14-22(5-4-21(20)15-25)29-33-9-8-27(34-29)35-10-12-39-13-11-35/h4-9,14-18H,10-13,19H2,1-3H3
• InChIKey: AXIZWCXKBQGAAY-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 84.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.57
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-[6-(4-morpholin-4-ylpyrimidin-2-yl)naphthalen-2-yl]amino]acetate?

The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-[6-(4-morpholin-4-ylpyrimidin-2-yl)naphthalen-2-yl]amino]acetate (CID 143878896) is tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-[6-(4-morpholin-4-ylpyrimidin-2-yl)naphthalen-2-yl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-[6-(4-morpholin-4-ylpyrimidin-2-yl)naphthalen-2-yl]amino]acetate?

The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-[6-(4-morpholin-4-ylpyrimidin-2-yl)naphthalen-2-yl]amino]acetate is CC(C)(C)OC(=O)CN(c1ccc2cc(-c3nccc(N4CCOCC4)n3)ccc2c1)S(=O)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-[6-(4-morpholin-4-ylpyrimidin-2-yl)naphthalen-2-yl]amino]acetate?

The InChIKey is AXIZWCXKBQGAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N4O4S/c1-30(2,3)40-28(37)19-36(41(38)26-17-23(31)16-24(32)18-26)25-7-6-20-14-22(5-4-21(20)15-25)29-33-9-8-27(34-29)35-10-12-39-13-11-35/h4-9,14-18H,10-13,19H2,1-3H3.

What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-[6-(4-morpholin-4-ylpyrimidin-2-yl)naphthalen-2-yl]amino]acetate?

tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-[6-(4-morpholin-4-ylpyrimidin-2-yl)naphthalen-2-yl]amino]acetate has a molecular weight of 613.57 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-[6-(4-morpholin-4-ylpyrimidin-2-yl)naphthalen-2-yl]amino]acetate is sourced from PubChem (CID 143878896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).