1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one

C28H33N7O — CID 138522883

About 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one

1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138522883) has the molecular formula C28H33N7O and a molecular weight of 483.62 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138522883
• Molecular Formula: C28H33N7O
• Molecular Weight: 483.62 g/mol
• Exact Mass: 483.27
• IUPAC Name: 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(C)(C)c1cc(-n2c3nc(Nc4ccc5c(c4)CNCC5(C)C)ncc3c(=O)n2C2CC2)ccn1
• InChI: InChI=1S/C28H33N7O/c1-27(2,3)23-13-20(10-11-30-23)34-24-21(25(36)35(34)19-7-8-19)15-31-26(33-24)32-18-6-9-22-17(12-18)14-29-16-28(22,4)5/h6,9-13,15,19,29H,7-8,14,16H2,1-5H3,(H,31,32,33)
• InChIKey: BDNLYDOVNSUXBQ-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.62
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one (CID 138522883) is 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one is CC(C)(C)c1cc(-n2c3nc(Nc4ccc5c(c4)CNCC5(C)C)ncc3c(=O)n2C2CC2)ccn1.

What is the InChIKey of 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is BDNLYDOVNSUXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O/c1-27(2,3)23-13-20(10-11-30-23)34-24-21(25(36)35(34)19-7-8-19)15-31-26(33-24)32-18-6-9-22-17(12-18)14-29-16-28(22,4)5/h6,9-13,15,19,29H,7-8,14,16H2,1-5H3,(H,31,32,33).

What are the key properties of 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?

1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 483.62 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138522883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).