2-cyclopropyl-1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C26H25F2N7O — CID 138538338

About 2-cyclopropyl-1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

2-cyclopropyl-1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138538338) has the molecular formula C26H25F2N7O and a molecular weight of 489.53 g/mol. Its IUPAC name is 2-cyclopropyl-1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 2-cyclopropyl-1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138538338
• Molecular Formula: C26H25F2N7O
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.21
• IUPAC Name: 2-cyclopropyl-1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(F)(F)c1cccc(-n2c3nc(Nc4ccc5c(c4)CCNC54CC4)ncc3c(=O)n2C2CC2)n1
• InChI: InChI=1S/C26H25F2N7O/c1-25(27,28)20-3-2-4-21(32-20)35-22-18(23(36)34(35)17-6-7-17)14-29-24(33-22)31-16-5-8-19-15(13-16)9-12-30-26(19)10-11-26/h2-5,8,13-14,17,30H,6-7,9-12H2,1H3,(H,29,31,33)
• InChIKey: IMNYTPRBZHVAOS-UHFFFAOYSA-N
• XLogP: 4.30
• 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	489.53
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-cyclopropyl-1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 138538338) is 2-cyclopropyl-1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

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

The canonical SMILES for 2-cyclopropyl-1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is CC(F)(F)c1cccc(-n2c3nc(Nc4ccc5c(c4)CCNC54CC4)ncc3c(=O)n2C2CC2)n1.

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

The InChIKey is IMNYTPRBZHVAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N7O/c1-25(27,28)20-3-2-4-21(32-20)35-22-18(23(36)34(35)17-6-7-17)14-29-24(33-22)31-16-5-8-19-15(13-16)9-12-30-26(19)10-11-26/h2-5,8,13-14,17,30H,6-7,9-12H2,1H3,(H,29,31,33).

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

2-cyclopropyl-1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 489.53 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138538338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).