N-[6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide

C27H23ClN8O2S — CID 58009019

About N-[6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide

N-[6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 58009019) has the molecular formula C27H23ClN8O2S and a molecular weight of 559.06 g/mol. Its IUPAC name is N-[6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-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-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 58009019
• Molecular Formula: C27H23ClN8O2S
• Molecular Weight: 559.06 g/mol
• Exact Mass: 558.14
• IUPAC Name: N-[6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(Cl)c5c(=O)n4C(C)C)c4ncnc(N)c34)cc2s1
• InChI: InChI=1S/C27H23ClN8O2S/c1-13(2)36-17(9-15-5-4-6-18(28)21(15)26(36)38)11-35-25-22(24(29)30-12-31-25)23(34-35)16-7-8-19-20(10-16)39-27(33-19)32-14(3)37/h4-10,12-13H,11H2,1-3H3,(H2,29,30,31)(H,32,33,37)
• InChIKey: QQNKXZDYMLIRPU-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 133.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.06
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-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-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide (CID 58009019) is N-[6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-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-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-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-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(Cl)c5c(=O)n4C(C)C)c4ncnc(N)c34)cc2s1.

What is the InChIKey of N-[6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is QQNKXZDYMLIRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN8O2S/c1-13(2)36-17(9-15-5-4-6-18(28)21(15)26(36)38)11-35-25-22(24(29)30-12-31-25)23(34-35)16-7-8-19-20(10-16)39-27(33-19)32-14(3)37/h4-10,12-13H,11H2,1-3H3,(H2,29,30,31)(H,32,33,37).

What are the key properties of N-[6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?

N-[6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 559.06 g/mol, XLogP of 5.24, 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-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 58009019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).