tert-butyl 6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C30H30F3N7O3 — CID 163261278

About tert-butyl 6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 163261278) has the molecular formula C30H30F3N7O3 and a molecular weight of 593.61 g/mol. Its IUPAC name is tert-butyl 6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 163261278
• Molecular Formula: C30H30F3N7O3
• Molecular Weight: 593.61 g/mol
• Exact Mass: 593.24
• IUPAC Name: tert-butyl 6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCN(C(=O)OC(C)(C)C)C4)nc2n1-c1ccc(C#N)c(C(F)(F)F)c1
• InChI: InChI=1S/C30H30F3N7O3/c1-17(2)39-26(41)23-15-35-27(37-25(23)40(39)22-9-7-19(14-34)24(13-22)30(31,32)33)36-21-8-6-20-16-38(11-10-18(20)12-21)28(42)43-29(3,4)5/h6-9,12-13,15,17H,10-11,16H2,1-5H3,(H,35,36,37)
• InChIKey: RKSBICQNIICPBE-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 118.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.61
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 163261278) is tert-butyl 6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCN(C(=O)OC(C)(C)C)C4)nc2n1-c1ccc(C#N)c(C(F)(F)F)c1.

What is the InChIKey of tert-butyl 6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is RKSBICQNIICPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O3/c1-17(2)39-26(41)23-15-35-27(37-25(23)40(39)22-9-7-19(14-34)24(13-22)30(31,32)33)36-21-8-6-20-16-38(11-10-18(20)12-21)28(42)43-29(3,4)5/h6-9,12-13,15,17H,10-11,16H2,1-5H3,(H,35,36,37).

What are the key properties of tert-butyl 6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 593.61 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 163261278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).