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

C31H32N10OS — CID 58515114

About N-[6-[4-amino-1-[[2-(4-propan-2-ylpiperazin-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-(4-propan-2-ylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 58515114) has the molecular formula C31H32N10OS and a molecular weight of 592.73 g/mol. Its IUPAC name is N-[6-[4-amino-1-[[2-(4-propan-2-ylpiperazin-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-(4-propan-2-ylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 58515114
• Molecular Formula: C31H32N10OS
• Molecular Weight: 592.73 g/mol
• Exact Mass: 592.25
• IUPAC Name: N-[6-[4-amino-1-[[2-(4-propan-2-ylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCN(C(C)C)CC4)c4ncnc(N)c34)cc2s1
• InChI: InChI=1S/C31H32N10OS/c1-18(2)39-10-12-40(13-11-39)29-22(14-20-6-4-5-7-23(20)36-29)16-41-30-26(28(32)33-17-34-30)27(38-41)21-8-9-24-25(15-21)43-31(37-24)35-19(3)42/h4-9,14-15,17-18H,10-13,16H2,1-3H3,(H2,32,33,34)(H,35,37,42)
• InChIKey: JUVRHEPTYJHZCN-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 130.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.73
LogP ≤ 5	4.77
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-(4-propan-2-ylpiperazin-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-(4-propan-2-ylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide (CID 58515114) is N-[6-[4-amino-1-[[2-(4-propan-2-ylpiperazin-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-(4-propan-2-ylpiperazin-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-(4-propan-2-ylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCN(C(C)C)CC4)c4ncnc(N)c34)cc2s1.

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

The InChIKey is JUVRHEPTYJHZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N10OS/c1-18(2)39-10-12-40(13-11-39)29-22(14-20-6-4-5-7-23(20)36-29)16-41-30-26(28(32)33-17-34-30)27(38-41)21-8-9-24-25(15-21)43-31(37-24)35-19(3)42/h4-9,14-15,17-18H,10-13,16H2,1-3H3,(H2,32,33,34)(H,35,37,42).

What are the key properties of N-[6-[4-amino-1-[[2-(4-propan-2-ylpiperazin-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-(4-propan-2-ylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 592.73 g/mol, XLogP of 4.77, 6 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-(4-propan-2-ylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 58515114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).