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

C27H21N9S — CID 121403207

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

6-[4-amino-1-[[3-(2-methylimidazol-1-yl)naphthalen-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine (PubChem CID 121403207) has the molecular formula C27H21N9S and a molecular weight of 503.60 g/mol. Its IUPAC name is 6-[4-amino-1-[[3-(2-methylimidazol-1-yl)naphthalen-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 6-[4-amino-1-[[3-(2-methylimidazol-1-yl)naphthalen-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
• PubChem CID: 121403207
• Molecular Formula: C27H21N9S
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.16
• IUPAC Name: 6-[4-amino-1-[[3-(2-methylimidazol-1-yl)naphthalen-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
• SMILES: Cc1nccn1-c1cc2ccccc2cc1Cn1nc(-c2ccc3nc(N)sc3c2)c2c(N)ncnc21
• InChI: InChI=1S/C27H21N9S/c1-15-30-8-9-35(15)21-11-17-5-3-2-4-16(17)10-19(21)13-36-26-23(25(28)31-14-32-26)24(34-36)18-6-7-20-22(12-18)37-27(29)33-20/h2-12,14H,13H2,1H3,(H2,29,33)(H2,28,31,32)
• InChIKey: MSDOPQLWXFJYOW-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 126.35 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	503.60
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-[4-amino-1-[[3-(2-methylimidazol-1-yl)naphthalen-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine (CID 121403207) is 6-[4-amino-1-[[3-(2-methylimidazol-1-yl)naphthalen-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine.

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

The canonical SMILES for 6-[4-amino-1-[[3-(2-methylimidazol-1-yl)naphthalen-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine is Cc1nccn1-c1cc2ccccc2cc1Cn1nc(-c2ccc3nc(N)sc3c2)c2c(N)ncnc21.

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

The InChIKey is MSDOPQLWXFJYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N9S/c1-15-30-8-9-35(15)21-11-17-5-3-2-4-16(17)10-19(21)13-36-26-23(25(28)31-14-32-26)24(34-36)18-6-7-20-22(12-18)37-27(29)33-20/h2-12,14H,13H2,1H3,(H2,29,33)(H2,28,31,32).

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

6-[4-amino-1-[[3-(2-methylimidazol-1-yl)naphthalen-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine has a molecular weight of 503.60 g/mol, XLogP of 4.96, 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-[[3-(2-methylimidazol-1-yl)naphthalen-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 121403207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).