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

C27H25N9S — CID 58515022

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

6-[4-amino-1-[[2-(2-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine (PubChem CID 58515022) has the molecular formula C27H25N9S and a molecular weight of 507.63 g/mol. Its IUPAC name is 6-[4-amino-1-[[2-(2-methylpyrrolidin-1-yl)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-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
• PubChem CID: 58515022
• Molecular Formula: C27H25N9S
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.20
• IUPAC Name: 6-[4-amino-1-[[2-(2-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
• SMILES: CC1CCCN1c1nc2ccccc2cc1Cn1nc(-c2ccc3nc(N)sc3c2)c2c(N)ncnc21
• InChI: InChI=1S/C27H25N9S/c1-15-5-4-10-35(15)25-18(11-16-6-2-3-7-19(16)32-25)13-36-26-22(24(28)30-14-31-26)23(34-36)17-8-9-20-21(12-17)37-27(29)33-20/h2-3,6-9,11-12,14-15H,4-5,10,13H2,1H3,(H2,29,33)(H2,28,30,31)
• InChIKey: MACXLYDCRJHJNZ-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 124.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	4.85
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-methylpyrrolidin-1-yl)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-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine (CID 58515022) is 6-[4-amino-1-[[2-(2-methylpyrrolidin-1-yl)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-methylpyrrolidin-1-yl)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-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine is CC1CCCN1c1nc2ccccc2cc1Cn1nc(-c2ccc3nc(N)sc3c2)c2c(N)ncnc21.

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

The InChIKey is MACXLYDCRJHJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N9S/c1-15-5-4-10-35(15)25-18(11-16-6-2-3-7-19(16)32-25)13-36-26-22(24(28)30-14-31-26)23(34-36)17-8-9-20-21(12-17)37-27(29)33-20/h2-3,6-9,11-12,14-15H,4-5,10,13H2,1H3,(H2,29,33)(H2,28,30,31).

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

6-[4-amino-1-[[2-(2-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine has a molecular weight of 507.63 g/mol, XLogP of 4.85, 4 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-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 58515022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).