2-cyclopropyl-1-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C28H29FN6O2 — CID 155203231

About 2-cyclopropyl-1-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

2-cyclopropyl-1-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 155203231) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is 2-cyclopropyl-1-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 2-cyclopropyl-1-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 155203231
• Molecular Formula: C28H29FN6O2
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.23
• IUPAC Name: 2-cyclopropyl-1-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(C)(O)c1cc(-n2c3nc(Nc4ccc5c(c4)CNCC54CC4)ncc3c(=O)n2C2CC2)ccc1F
• InChI: InChI=1S/C28H29FN6O2/c1-27(2,37)22-12-19(6-8-23(22)29)34-24-20(25(36)35(34)18-4-5-18)14-31-26(33-24)32-17-3-7-21-16(11-17)13-30-15-28(21)9-10-28/h3,6-8,11-12,14,18,30,37H,4-5,9-10,13,15H2,1-2H3,(H,31,32,33)
• InChIKey: DZSIUCUWHUJCJQ-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 97.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 2-cyclopropyl-1-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 155203231) is 2-cyclopropyl-1-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 2-cyclopropyl-1-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 2-cyclopropyl-1-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is CC(C)(O)c1cc(-n2c3nc(Nc4ccc5c(c4)CNCC54CC4)ncc3c(=O)n2C2CC2)ccc1F.

What is the InChIKey of 2-cyclopropyl-1-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is DZSIUCUWHUJCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O2/c1-27(2,37)22-12-19(6-8-23(22)29)34-24-20(25(36)35(34)18-4-5-18)14-31-26(33-24)32-17-3-7-21-16(11-17)13-30-15-28(21)9-10-28/h3,6-8,11-12,14,18,30,37H,4-5,9-10,13,15H2,1-2H3,(H,31,32,33).

What are the key properties of 2-cyclopropyl-1-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

2-cyclopropyl-1-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 500.58 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-1-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 155203231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).