2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[5-fluoro-6-(2-fluoropropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one

C27H29F2N7O — CID 155191116

About 2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[5-fluoro-6-(2-fluoropropan-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-[5-fluoro-6-(2-fluoropropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 155191116) has the molecular formula C27H29F2N7O and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[5-fluoro-6-(2-fluoropropan-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-[5-fluoro-6-(2-fluoropropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 155191116
• Molecular Formula: C27H29F2N7O
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.24
• IUPAC Name: 2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[5-fluoro-6-(2-fluoropropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(C)(F)c1nc(-n2c3nc(Nc4ccc5c(c4)CCNC5(C)C)ncc3c(=O)n2C2CC2)ccc1F
• InChI: InChI=1S/C27H29F2N7O/c1-26(2,29)22-20(28)9-10-21(33-22)36-23-18(24(37)35(36)17-6-7-17)14-30-25(34-23)32-16-5-8-19-15(13-16)11-12-31-27(19,3)4/h5,8-10,13-14,17,31H,6-7,11-12H2,1-4H3,(H,30,32,34)
• InChIKey: WLHJCPCHXONISG-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	4.78
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-[5-fluoro-6-(2-fluoropropan-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-[5-fluoro-6-(2-fluoropropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one (CID 155191116) is 2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[5-fluoro-6-(2-fluoropropan-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-[5-fluoro-6-(2-fluoropropan-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-[5-fluoro-6-(2-fluoropropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one is CC(C)(F)c1nc(-n2c3nc(Nc4ccc5c(c4)CCNC5(C)C)ncc3c(=O)n2C2CC2)ccc1F.

What is the InChIKey of 2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[5-fluoro-6-(2-fluoropropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is WLHJCPCHXONISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O/c1-26(2,29)22-20(28)9-10-21(33-22)36-23-18(24(37)35(36)17-6-7-17)14-30-25(34-23)32-16-5-8-19-15(13-16)11-12-31-27(19,3)4/h5,8-10,13-14,17,31H,6-7,11-12H2,1-4H3,(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-[5-fluoro-6-(2-fluoropropan-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-[5-fluoro-6-(2-fluoropropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 505.57 g/mol, XLogP of 4.78, 5 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-[5-fluoro-6-(2-fluoropropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 155191116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).