1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]-3-methylurea

C32H27N9O2S — CID 58009034

About 1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]-3-methylurea

1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]-3-methylurea (PubChem CID 58009034) has the molecular formula C32H27N9O2S and a molecular weight of 601.70 g/mol. Its IUPAC name is 1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]-3-methylurea
• PubChem CID: 58009034
• Molecular Formula: C32H27N9O2S
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.20
• IUPAC Name: 1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]-3-methylurea
• SMILES: CNC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4ccccc4C)c4ncnc(N)c34)cc2s1
• InChI: InChI=1S/C32H27N9O2S/c1-17-7-4-5-10-23(17)41-21(13-19-9-6-8-18(2)25(19)30(41)42)15-40-29-26(28(33)35-16-36-29)27(39-40)20-11-12-22-24(14-20)44-32(37-22)38-31(43)34-3/h4-14,16H,15H2,1-3H3,(H2,33,35,36)(H2,34,37,38,43)
• InChIKey: YMMURXNDAHCPFJ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 145.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]-3-methylurea?

The IUPAC name of 1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]-3-methylurea (CID 58009034) is 1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]-3-methylurea.

What is the SMILES notation for 1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]-3-methylurea?

The canonical SMILES for 1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]-3-methylurea is CNC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4ccccc4C)c4ncnc(N)c34)cc2s1.

What is the InChIKey of 1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]-3-methylurea?

The InChIKey is YMMURXNDAHCPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N9O2S/c1-17-7-4-5-10-23(17)41-21(13-19-9-6-8-18(2)25(19)30(41)42)15-40-29-26(28(33)35-16-36-29)27(39-40)20-11-12-22-24(14-20)44-32(37-22)38-31(43)34-3/h4-14,16H,15H2,1-3H3,(H2,33,35,36)(H2,34,37,38,43).

What are the key properties of 1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]-3-methylurea?

1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]-3-methylurea has a molecular weight of 601.70 g/mol, XLogP of 5.41, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]-3-methylurea is sourced from PubChem (CID 58009034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).