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

C26H23N9OS — CID 58514970

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

N-[6-[4-amino-1-[[2-(dimethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 58514970) has the molecular formula C26H23N9OS and a molecular weight of 509.60 g/mol. Its IUPAC name is N-[6-[4-amino-1-[[2-(dimethylamino)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-(dimethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 58514970
• Molecular Formula: C26H23N9OS
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.17
• IUPAC Name: N-[6-[4-amino-1-[[2-(dimethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N(C)C)c4ncnc(N)c34)cc2s1
• InChI: InChI=1S/C26H23N9OS/c1-14(36)30-26-32-19-9-8-16(11-20(19)37-26)22-21-23(27)28-13-29-25(21)35(33-22)12-17-10-15-6-4-5-7-18(15)31-24(17)34(2)3/h4-11,13H,12H2,1-3H3,(H2,27,28,29)(H,30,32,36)
• InChIKey: MJBKGYFNEBPOAX-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 127.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-amino-1-[[2-(dimethylamino)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-(dimethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide (CID 58514970) is N-[6-[4-amino-1-[[2-(dimethylamino)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-(dimethylamino)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-(dimethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N(C)C)c4ncnc(N)c34)cc2s1.

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

The InChIKey is MJBKGYFNEBPOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N9OS/c1-14(36)30-26-32-19-9-8-16(11-20(19)37-26)22-21-23(27)28-13-29-25(21)35(33-22)12-17-10-15-6-4-5-7-18(15)31-24(17)34(2)3/h4-11,13H,12H2,1-3H3,(H2,27,28,29)(H,30,32,36).

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

N-[6-[4-amino-1-[[2-(dimethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 509.60 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-amino-1-[[2-(dimethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 58514970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).