6-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine

C28H27N9S — CID 58515131

About 6-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine

6-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine (PubChem CID 58515131) has the molecular formula C28H27N9S and a molecular weight of 521.65 g/mol. Its IUPAC name is 6-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 6-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
• PubChem CID: 58515131
• Molecular Formula: C28H27N9S
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.21
• IUPAC Name: 6-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
• SMILES: Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4CCN4CCCC4)c4ncnc(N)c34)cc2s1
• InChI: InChI=1S/C28H27N9S/c29-26-24-25(18-7-8-22-23(14-18)38-28(30)34-22)35-37(27(24)32-16-31-26)15-19-13-17-5-1-2-6-20(17)33-21(19)9-12-36-10-3-4-11-36/h1-2,5-8,13-14,16H,3-4,9-12,15H2,(H2,30,34)(H2,29,31,32)
• InChIKey: MTTOVTHMNNLANF-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 124.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine (CID 58515131) is 6-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine.

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

The canonical SMILES for 6-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine is Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4CCN4CCCC4)c4ncnc(N)c34)cc2s1.

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

The InChIKey is MTTOVTHMNNLANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N9S/c29-26-24-25(18-7-8-22-23(14-18)38-28(30)34-22)35-37(27(24)32-16-31-26)15-19-13-17-5-1-2-6-20(17)33-21(19)9-12-36-10-3-4-11-36/h1-2,5-8,13-14,16H,3-4,9-12,15H2,(H2,30,34)(H2,29,31,32).

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

6-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine has a molecular weight of 521.65 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 58515131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).