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

C27H30FN7O — CID 138523075

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

2-cyclopropyl-6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-1-[2-(2-fluoropropan-2-yl)-4-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138523075) has the molecular formula C27H30FN7O and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-cyclopropyl-6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-1-[2-(2-fluoropropan-2-yl)-4-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 2-cyclopropyl-6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-1-[2-(2-fluoropropan-2-yl)-4-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138523075
• Molecular Formula: C27H30FN7O
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.25
• IUPAC Name: 2-cyclopropyl-6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-1-[2-(2-fluoropropan-2-yl)-4-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(C)(F)c1cc(-n2c3nc(Nc4ccc5c(c4)CNCC5(C)C)ncc3c(=O)n2C2CC2)ccn1
• InChI: InChI=1S/C27H30FN7O/c1-26(2)15-29-13-16-11-17(5-8-21(16)26)32-25-31-14-20-23(33-25)34(35(24(20)36)18-6-7-18)19-9-10-30-22(12-19)27(3,4)28/h5,8-12,14,18,29H,6-7,13,15H2,1-4H3,(H,31,32,33)
• InChIKey: CDEIYWPWOXXIRX-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-cyclopropyl-6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-1-[2-(2-fluoropropan-2-yl)-4-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one (CID 138523075) is 2-cyclopropyl-6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-1-[2-(2-fluoropropan-2-yl)-4-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one.

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

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

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

The InChIKey is CDEIYWPWOXXIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O/c1-26(2)15-29-13-16-11-17(5-8-21(16)26)32-25-31-14-20-23(33-25)34(35(24(20)36)18-6-7-18)19-9-10-30-22(12-19)27(3,4)28/h5,8-12,14,18,29H,6-7,13,15H2,1-4H3,(H,31,32,33).

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

2-cyclopropyl-6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-1-[2-(2-fluoropropan-2-yl)-4-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 487.58 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-1-[2-(2-fluoropropan-2-yl)-4-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138523075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).