2-[3-fluoro-6-[3-oxo-2-propan-2-yl-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile

C28H29FN8O — CID 155203090

About 2-[3-fluoro-6-[3-oxo-2-propan-2-yl-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile

2-[3-fluoro-6-[3-oxo-2-propan-2-yl-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 155203090) has the molecular formula C28H29FN8O and a molecular weight of 512.59 g/mol. Its IUPAC name is 2-[3-fluoro-6-[3-oxo-2-propan-2-yl-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[3-fluoro-6-[3-oxo-2-propan-2-yl-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile
• PubChem CID: 155203090
• Molecular Formula: C28H29FN8O
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.24
• IUPAC Name: 2-[3-fluoro-6-[3-oxo-2-propan-2-yl-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile
• SMILES: CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC43CC3)nc2n1-c1ccc(F)c(C(C)(C)C#N)n1
• InChI: InChI=1S/C28H29FN8O/c1-16(2)36-25(38)19-14-31-26(33-18-5-6-20-17(13-18)9-12-32-28(20)10-11-28)35-24(19)37(36)22-8-7-21(29)23(34-22)27(3,4)15-30/h5-8,13-14,16,32H,9-12H2,1-4H3,(H,31,33,35)
• InChIKey: CNCZVHNQEIRNCI-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 113.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-6-[3-oxo-2-propan-2-yl-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile?

The IUPAC name of 2-[3-fluoro-6-[3-oxo-2-propan-2-yl-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile (CID 155203090) is 2-[3-fluoro-6-[3-oxo-2-propan-2-yl-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[3-fluoro-6-[3-oxo-2-propan-2-yl-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile?

The canonical SMILES for 2-[3-fluoro-6-[3-oxo-2-propan-2-yl-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC43CC3)nc2n1-c1ccc(F)c(C(C)(C)C#N)n1.

What is the InChIKey of 2-[3-fluoro-6-[3-oxo-2-propan-2-yl-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile?

The InChIKey is CNCZVHNQEIRNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O/c1-16(2)36-25(38)19-14-31-26(33-18-5-6-20-17(13-18)9-12-32-28(20)10-11-28)35-24(19)37(36)22-8-7-21(29)23(34-22)27(3,4)15-30/h5-8,13-14,16,32H,9-12H2,1-4H3,(H,31,33,35).

What are the key properties of 2-[3-fluoro-6-[3-oxo-2-propan-2-yl-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile?

2-[3-fluoro-6-[3-oxo-2-propan-2-yl-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 512.59 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-6-[3-oxo-2-propan-2-yl-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 155203090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).