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

C29H27N9OS — CID 58515106

About N-[6-[4-amino-1-[[2-(2-methylpyrrolidin-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-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 58515106) has the molecular formula C29H27N9OS and a molecular weight of 549.66 g/mol. Its IUPAC name is N-[6-[4-amino-1-[[2-(2-methylpyrrolidin-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-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 58515106
• Molecular Formula: C29H27N9OS
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.21
• IUPAC Name: N-[6-[4-amino-1-[[2-(2-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCCC4C)c4ncnc(N)c34)cc2s1
• InChI: InChI=1S/C29H27N9OS/c1-16-6-5-11-37(16)27-20(12-18-7-3-4-8-21(18)34-27)14-38-28-24(26(30)31-15-32-28)25(36-38)19-9-10-22-23(13-19)40-29(35-22)33-17(2)39/h3-4,7-10,12-13,15-16H,5-6,11,14H2,1-2H3,(H2,30,31,32)(H,33,35,39)
• InChIKey: FQLYWHAOUCJEEH-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 127.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	5.23
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-(2-methylpyrrolidin-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-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide (CID 58515106) is N-[6-[4-amino-1-[[2-(2-methylpyrrolidin-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-methylpyrrolidin-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-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCCC4C)c4ncnc(N)c34)cc2s1.

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

The InChIKey is FQLYWHAOUCJEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N9OS/c1-16-6-5-11-37(16)27-20(12-18-7-3-4-8-21(18)34-27)14-38-28-24(26(30)31-15-32-28)25(36-38)19-9-10-22-23(13-19)40-29(35-22)33-17(2)39/h3-4,7-10,12-13,15-16H,5-6,11,14H2,1-2H3,(H2,30,31,32)(H,33,35,39).

What are the key properties of N-[6-[4-amino-1-[[2-(2-methylpyrrolidin-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-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 549.66 g/mol, XLogP of 5.23, 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-(2-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 58515106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).