trans-(1R,3R)-3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid

C23H28N6O3 — CID 165171648

About trans-(1R,3R)-3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid

trans-(1R,3R)-3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 165171648) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is trans-(1R,3R)-3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,3R)-3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 165171648
• Molecular Formula: C23H28N6O3
• Molecular Weight: 436.52 g/mol
• Exact Mass: 436.22
• IUPAC Name: trans-(1R,3R)-3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
• SMILES: COc1cc2c(cc1Nc1ncc3cnn([C@@H]4CCC[C@@H](C(=O)O)C4)c3n1)CN(C)CC2
• InChI: InChI=1S/C23H28N6O3/c1-28-7-6-14-10-20(32-2)19(9-16(14)13-28)26-23-24-11-17-12-25-29(21(17)27-23)18-5-3-4-15(8-18)22(30)31/h9-12,15,18H,3-8,13H2,1-2H3,(H,30,31)(H,24,26,27)/t15-,18-/m1/s1
• InChIKey: HQPOTDJLAIAZNV-CRAIPNDOSA-N
• XLogP: 3.38
• TPSA: 105.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.52
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1R,3R)-3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid (CID 165171648) is trans-(1R,3R)-3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,3R)-3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1R,3R)-3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid is COc1cc2c(cc1Nc1ncc3cnn([C@@H]4CCC[C@@H](C(=O)O)C4)c3n1)CN(C)CC2.

What is the InChIKey of trans-(1R,3R)-3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid?

The InChIKey is HQPOTDJLAIAZNV-CRAIPNDOSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-28-7-6-14-10-20(32-2)19(9-16(14)13-28)26-23-24-11-17-12-25-29(21(17)27-23)18-5-3-4-15(8-18)22(30)31/h9-12,15,18H,3-8,13H2,1-2H3,(H,30,31)(H,24,26,27)/t15-,18-/m1/s1.

What are the key properties of trans-(1R,3R)-3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid?

trans-(1R,3R)-3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 436.52 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 165171648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).