2-cyclopropyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one

C26H27F2N7O — CID 164816662

About 2-cyclopropyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one

2-cyclopropyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 164816662) has the molecular formula C26H27F2N7O and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-cyclopropyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 2-cyclopropyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 164816662
• Molecular Formula: C26H27F2N7O
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.22
• IUPAC Name: 2-cyclopropyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(C)(CF)c1cccc(-n2c3nc(Nc4cc5c(cc4F)CNCC5)ncc3c(=O)n2C2CC2)n1
• InChI: InChI=1S/C26H27F2N7O/c1-26(2,14-27)21-4-3-5-22(32-21)35-23-18(24(36)34(35)17-6-7-17)13-30-25(33-23)31-20-11-15-8-9-29-12-16(15)10-19(20)28/h3-5,10-11,13,17,29H,6-9,12,14H2,1-2H3,(H,30,31,33)
• InChIKey: PCGALEBJHIEZOM-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 2-cyclopropyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one (CID 164816662) is 2-cyclopropyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 2-cyclopropyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 2-cyclopropyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one is CC(C)(CF)c1cccc(-n2c3nc(Nc4cc5c(cc4F)CNCC5)ncc3c(=O)n2C2CC2)n1.

What is the InChIKey of 2-cyclopropyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is PCGALEBJHIEZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O/c1-26(2,14-27)21-4-3-5-22(32-21)35-23-18(24(36)34(35)17-6-7-17)13-30-25(33-23)31-20-11-15-8-9-29-12-16(15)10-19(20)28/h3-5,10-11,13,17,29H,6-9,12,14H2,1-2H3,(H,30,31,33).

What are the key properties of 2-cyclopropyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?

2-cyclopropyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 491.55 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 164816662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).