tert-butyl N-methyl-N-[5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate;tert-butyl N-methyl-N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate

C51H68F6N20O8S — CID 159285198

About tert-butyl N-methyl-N-[5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate;tert-butyl N-methyl-N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate

tert-butyl N-methyl-N-[5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate;tert-butyl N-methyl-N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate (PubChem CID 159285198) has the molecular formula C51H68F6N20O8S and a molecular weight of 1235.29 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate;tert-butyl N-methyl-N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate;tert-butyl N-methyl-N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate
• PubChem CID: 159285198
• Molecular Formula: C51H68F6N20O8S
• Molecular Weight: 1235.29 g/mol
• Exact Mass: 1234.52
• IUPAC Name: tert-butyl N-methyl-N-[5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate;tert-butyl N-methyl-N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate
• SMILES: CN(C(=O)OC(C)(C)C)c1ncc(-c2nc(N3CCOCC3)c3nc(N4CCN(S(C)(=O)=O)CC4)n(CC(F)(F)F)c3n2)cn1.CN(C(=O)OC(C)(C)C)c1ncc(-c2nc(N3CCOCC3)c3nc(N4CCNCC4)n(CC(F)(F)F)c3n2)cn1
• InChI: InChI=1S/C26H35F3N10O5S.C25H33F3N10O3/c1-25(2,3)44-24(40)35(4)22-30-14-17(15-31-22)19-33-20(36-10-12-43-13-11-36)18-21(34-19)39(16-26(27,28)29)23(32-18)37-6-8-38(9-7-37)45(5,41)42;1-24(2,3)41-23(39)35(4)21-30-13-16(14-31-21)18-33-19(36-9-11-40-12-10-36)17-20(34-18)38(15-25(26,27)28)22(32-17)37-7-5-29-6-8-37/h14-15H,6-13,16H2,1-5H3;13-14,29H,5-12,15H2,1-4H3
• InChIKey: KZKQGCXDXSALGI-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 278.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 11
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1235.29
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate;tert-butyl N-methyl-N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate;tert-butyl N-methyl-N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate (CID 159285198) is tert-butyl N-methyl-N-[5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate;tert-butyl N-methyl-N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate;tert-butyl N-methyl-N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate;tert-butyl N-methyl-N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate is CN(C(=O)OC(C)(C)C)c1ncc(-c2nc(N3CCOCC3)c3nc(N4CCN(S(C)(=O)=O)CC4)n(CC(F)(F)F)c3n2)cn1.CN(C(=O)OC(C)(C)C)c1ncc(-c2nc(N3CCOCC3)c3nc(N4CCNCC4)n(CC(F)(F)F)c3n2)cn1.

What is the InChIKey of tert-butyl N-methyl-N-[5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate;tert-butyl N-methyl-N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate?

The InChIKey is KZKQGCXDXSALGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N10O5S.C25H33F3N10O3/c1-25(2,3)44-24(40)35(4)22-30-14-17(15-31-22)19-33-20(36-10-12-43-13-11-36)18-21(34-19)39(16-26(27,28)29)23(32-18)37-6-8-38(9-7-37)45(5,41)42;1-24(2,3)41-23(39)35(4)21-30-13-16(14-31-21)18-33-19(36-9-11-40-12-10-36)17-20(34-18)38(15-25(26,27)28)22(32-17)37-7-5-29-6-8-37/h14-15H,6-13,16H2,1-5H3;13-14,29H,5-12,15H2,1-4H3.

What are the key properties of tert-butyl N-methyl-N-[5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate;tert-butyl N-methyl-N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate?

tert-butyl N-methyl-N-[5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate;tert-butyl N-methyl-N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate has a molecular weight of 1235.29 g/mol, XLogP of 4.60, 11 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate;tert-butyl N-methyl-N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 159285198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).