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-amine

C29H30N10S — CID 58515126

About 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-amine

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-amine (PubChem CID 58515126) has the molecular formula C29H30N10S and a molecular weight of 550.70 g/mol. Its IUPAC name is 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-amine.

Molecular Properties

• Compound Name: 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-amine
• PubChem CID: 58515126
• Molecular Formula: C29H30N10S
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.24
• IUPAC Name: 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-amine
• SMILES: CC(C)N1CCN(c2nc3ccccc3cc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C29H30N10S/c1-17(2)37-9-11-38(12-10-37)27-20(13-18-5-3-4-6-21(18)34-27)15-39-28-24(26(30)32-16-33-28)25(36-39)19-7-8-22-23(14-19)40-29(31)35-22/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H2,31,35)(H2,30,32,33)
• InChIKey: KWNVJDRGVVBTRM-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 127.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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-amine?

The IUPAC name of 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-amine (CID 58515126) is 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-amine.

What is the SMILES notation for 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-amine?

The canonical SMILES for 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-amine is CC(C)N1CCN(c2nc3ccccc3cc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)CC1.

What is the InChIKey of 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-amine?

The InChIKey is KWNVJDRGVVBTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N10S/c1-17(2)37-9-11-38(12-10-37)27-20(13-18-5-3-4-6-21(18)34-27)15-39-28-24(26(30)32-16-33-28)25(36-39)19-7-8-22-23(14-19)40-29(31)35-22/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H2,31,35)(H2,30,32,33).

What are the key properties of 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-amine?

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-amine has a molecular weight of 550.70 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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-amine is sourced from PubChem (CID 58515126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).