N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide

C28H22N10OS — CID 58515137

About N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide

N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 58515137) has the molecular formula C28H22N10OS and a molecular weight of 546.62 g/mol. Its IUPAC name is N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 58515137
• Molecular Formula: C28H22N10OS
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.17
• IUPAC Name: N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4-n4ccnc4C)c4ncnc(N)c34)cc2s1
• InChI: InChI=1S/C28H22N10OS/c1-15-30-9-10-37(15)26-19(11-17-5-3-4-6-20(17)34-26)13-38-27-23(25(29)31-14-32-27)24(36-38)18-7-8-21-22(12-18)40-28(35-21)33-16(2)39/h3-12,14H,13H2,1-2H3,(H2,29,31,32)(H,33,35,39)
• InChIKey: KPULTSHFCFFTQG-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 142.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide (CID 58515137) is N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide.

What is the SMILES notation for N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?

The canonical SMILES for N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4-n4ccnc4C)c4ncnc(N)c34)cc2s1.

What is the InChIKey of N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is KPULTSHFCFFTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N10OS/c1-15-30-9-10-37(15)26-19(11-17-5-3-4-6-20(17)34-26)13-38-27-23(25(29)31-14-32-27)24(36-38)18-7-8-21-22(12-18)40-28(35-21)33-16(2)39/h3-12,14H,13H2,1-2H3,(H2,29,31,32)(H,33,35,39).

What are the key properties of N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?

N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 546.62 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 58515137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).