tert-butyl N-methyl-N-[5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-2-pyridinyl]carbamate

C26H36N8O5S2 — CID 44541677

About tert-butyl N-methyl-N-[5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-2-pyridinyl]carbamate

tert-butyl N-methyl-N-[5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-2-pyridinyl]carbamate (PubChem CID 44541677) has the molecular formula C26H36N8O5S2 and a molecular weight of 604.76 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-2-pyridinyl]carbamate
• PubChem CID: 44541677
• Molecular Formula: C26H36N8O5S2
• Molecular Weight: 604.76 g/mol
• Exact Mass: 604.23
• IUPAC Name: tert-butyl N-methyl-N-[5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-2-pyridinyl]carbamate
• SMILES: CN(C(=O)OC(C)(C)C)c1ccc(-c2nc(N3CCOCC3)c3nc(CN4CCN(S(C)(=O)=O)CC4)sc3n2)cn1
• InChI: InChI=1S/C26H36N8O5S2/c1-26(2,3)39-25(35)31(4)19-7-6-18(16-27-19)22-29-23(33-12-14-38-15-13-33)21-24(30-22)40-20(28-21)17-32-8-10-34(11-9-32)41(5,36)37/h6-7,16H,8-15,17H2,1-5H3
• InChIKey: JXCXTFAENIMORW-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 134.19 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.76
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-2-pyridinyl]carbamate (CID 44541677) is tert-butyl N-methyl-N-[5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-2-pyridinyl]carbamate is CN(C(=O)OC(C)(C)C)c1ccc(-c2nc(N3CCOCC3)c3nc(CN4CCN(S(C)(=O)=O)CC4)sc3n2)cn1.

What is the InChIKey of tert-butyl N-methyl-N-[5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-2-pyridinyl]carbamate?

The InChIKey is JXCXTFAENIMORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O5S2/c1-26(2,3)39-25(35)31(4)19-7-6-18(16-27-19)22-29-23(33-12-14-38-15-13-33)21-24(30-22)40-20(28-21)17-32-8-10-34(11-9-32)41(5,36)37/h6-7,16H,8-15,17H2,1-5H3.

What are the key properties of tert-butyl N-methyl-N-[5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-2-pyridinyl]carbamate?

tert-butyl N-methyl-N-[5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-2-pyridinyl]carbamate has a molecular weight of 604.76 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 44541677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).