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

C28H32FN7O — CID 155193376

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

2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 155193376) has the molecular formula C28H32FN7O and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 155193376
• Molecular Formula: C28H32FN7O
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.27
• IUPAC Name: 2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(C)(CF)c1cccc(-n2c3nc(Nc4ccc5c(c4)CCNC5(C)C)ncc3c(=O)n2C2CC2)n1
• InChI: InChI=1S/C28H32FN7O/c1-27(2,16-29)22-6-5-7-23(33-22)36-24-20(25(37)35(36)19-9-10-19)15-30-26(34-24)32-18-8-11-21-17(14-18)12-13-31-28(21,3)4/h5-8,11,14-15,19,31H,9-10,12-13,16H2,1-4H3,(H,30,32,34)
• InChIKey: ZJHZKWCDCHABOA-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one (CID 155193376) is 2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one.

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

The canonical SMILES for 2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one is CC(C)(CF)c1cccc(-n2c3nc(Nc4ccc5c(c4)CCNC5(C)C)ncc3c(=O)n2C2CC2)n1.

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

The InChIKey is ZJHZKWCDCHABOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O/c1-27(2,16-29)22-6-5-7-23(33-22)36-24-20(25(37)35(36)19-9-10-19)15-30-26(34-24)32-18-8-11-21-17(14-18)12-13-31-28(21,3)4/h5-8,11,14-15,19,31H,9-10,12-13,16H2,1-4H3,(H,30,32,34).

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

2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 501.61 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 155193376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).