2-hydroxy-6-[[methyl-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]amino]methyl]benzaldehyde

C30H34N6O4S — CID 170156202

About 2-hydroxy-6-[[methyl-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]amino]methyl]benzaldehyde

2-hydroxy-6-[[methyl-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]amino]methyl]benzaldehyde (PubChem CID 170156202) has the molecular formula C30H34N6O4S and a molecular weight of 574.71 g/mol. Its IUPAC name is 2-hydroxy-6-[[methyl-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]amino]methyl]benzaldehyde.

Molecular Properties

• Compound Name: 2-hydroxy-6-[[methyl-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]amino]methyl]benzaldehyde
• PubChem CID: 170156202
• Molecular Formula: C30H34N6O4S
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.24
• IUPAC Name: 2-hydroxy-6-[[methyl-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]amino]methyl]benzaldehyde
• SMILES: CC(C)c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N(C)Cc4cccc(O)c4C=O)n3)cc12
• InChI: InChI=1S/C30H34N6O4S/c1-19(2)22-8-9-26(36-14-20(15-36)18-41(4,39)40)24-13-32-29(12-23(22)24)33-28-10-11-31-30(34-28)35(3)16-21-6-5-7-27(38)25(21)17-37/h5-13,17,19-20,38H,14-16,18H2,1-4H3,(H,31,32,33,34)
• InChIKey: ONKZSSDHVKFFBQ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 128.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.71
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[[methyl-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]amino]methyl]benzaldehyde?

The IUPAC name of 2-hydroxy-6-[[methyl-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]amino]methyl]benzaldehyde (CID 170156202) is 2-hydroxy-6-[[methyl-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]amino]methyl]benzaldehyde.

What is the SMILES notation for 2-hydroxy-6-[[methyl-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]amino]methyl]benzaldehyde?

The canonical SMILES for 2-hydroxy-6-[[methyl-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]amino]methyl]benzaldehyde is CC(C)c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N(C)Cc4cccc(O)c4C=O)n3)cc12.

What is the InChIKey of 2-hydroxy-6-[[methyl-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]amino]methyl]benzaldehyde?

The InChIKey is ONKZSSDHVKFFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O4S/c1-19(2)22-8-9-26(36-14-20(15-36)18-41(4,39)40)24-13-32-29(12-23(22)24)33-28-10-11-31-30(34-28)35(3)16-21-6-5-7-27(38)25(21)17-37/h5-13,17,19-20,38H,14-16,18H2,1-4H3,(H,31,32,33,34).

What are the key properties of 2-hydroxy-6-[[methyl-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]amino]methyl]benzaldehyde?

2-hydroxy-6-[[methyl-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]amino]methyl]benzaldehyde has a molecular weight of 574.71 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-6-[[methyl-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]amino]methyl]benzaldehyde is sourced from PubChem (CID 170156202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).