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

C26H35F3N10O5S — CID 59333529

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-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate (PubChem CID 59333529) has the molecular formula C26H35F3N10O5S and a molecular weight of 656.69 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.

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
• PubChem CID: 59333529
• Molecular Formula: C26H35F3N10O5S
• Molecular Weight: 656.69 g/mol
• Exact Mass: 656.25
• 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
• 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
• InChI: InChI=1S/C26H35F3N10O5S/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/h14-15H,6-13,16H2,1-5H3
• InChIKey: XPEJZEGGDDTTRU-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 152.01 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.69
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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?

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 (CID 59333529) 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.

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?

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 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.

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?

The InChIKey is XPEJZEGGDDTTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N10O5S/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/h14-15H,6-13,16H2,1-5H3.

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-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate has a molecular weight of 656.69 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 13 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 is sourced from PubChem (CID 59333529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).