tert-butyl 7-[[1-(3-cyano-4-fluorophenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-fluoro-5-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile;hydrochloride

C53H53ClF2N14O4 — CID 175733357

About tert-butyl 7-[[1-(3-cyano-4-fluorophenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-fluoro-5-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile;hydrochloride

tert-butyl 7-[[1-(3-cyano-4-fluorophenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-fluoro-5-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile;hydrochloride (PubChem CID 175733357) has the molecular formula C53H53ClF2N14O4 and a molecular weight of 1023.55 g/mol. Its IUPAC name is tert-butyl 7-[[1-(3-cyano-4-fluorophenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-fluoro-5-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 7-[[1-(3-cyano-4-fluorophenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-fluoro-5-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile;hydrochloride
• PubChem CID: 175733357
• Molecular Formula: C53H53ClF2N14O4
• Molecular Weight: 1023.55 g/mol
• Exact Mass: 1022.40
• IUPAC Name: tert-butyl 7-[[1-(3-cyano-4-fluorophenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-fluoro-5-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile;hydrochloride
• SMILES: CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)nc2n1-c1ccc(F)c(C#N)c1.CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1ccc(F)c(C#N)c1.Cl
• InChI: InChI=1S/C29H30FN7O3.C24H22FN7O.ClH/c1-17(2)36-26(38)23-15-32-27(34-25(23)37(36)22-8-9-24(30)19(13-22)14-31)33-21-7-6-18-10-11-35(16-20(18)12-21)28(39)40-29(3,4)5;1-14(2)31-23(33)20-13-28-24(29-18-4-3-15-7-8-27-12-17(15)9-18)30-22(20)32(31)19-5-6-21(25)16(10-19)11-26;/h6-9,12-13,15,17H,10-11,16H2,1-5H3,(H,32,33,34);3-6,9-10,13-14,27H,7-8,12H2,1-2H3,(H,28,29,30);1H
• InChIKey: WEBFVZNCAKFPFP-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 218.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.55
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[1-(3-cyano-4-fluorophenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-fluoro-5-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile;hydrochloride?

The IUPAC name of tert-butyl 7-[[1-(3-cyano-4-fluorophenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-fluoro-5-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile;hydrochloride (CID 175733357) is tert-butyl 7-[[1-(3-cyano-4-fluorophenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-fluoro-5-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile;hydrochloride.

What is the SMILES notation for tert-butyl 7-[[1-(3-cyano-4-fluorophenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-fluoro-5-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile;hydrochloride?

The canonical SMILES for tert-butyl 7-[[1-(3-cyano-4-fluorophenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-fluoro-5-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile;hydrochloride is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)nc2n1-c1ccc(F)c(C#N)c1.CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1ccc(F)c(C#N)c1.Cl.

What is the InChIKey of tert-butyl 7-[[1-(3-cyano-4-fluorophenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-fluoro-5-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile;hydrochloride?

The InChIKey is WEBFVZNCAKFPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O3.C24H22FN7O.ClH/c1-17(2)36-26(38)23-15-32-27(34-25(23)37(36)22-8-9-24(30)19(13-22)14-31)33-21-7-6-18-10-11-35(16-20(18)12-21)28(39)40-29(3,4)5;1-14(2)31-23(33)20-13-28-24(29-18-4-3-15-7-8-27-12-17(15)9-18)30-22(20)32(31)19-5-6-21(25)16(10-19)11-26;/h6-9,12-13,15,17H,10-11,16H2,1-5H3,(H,32,33,34);3-6,9-10,13-14,27H,7-8,12H2,1-2H3,(H,28,29,30);1H.

What are the key properties of tert-butyl 7-[[1-(3-cyano-4-fluorophenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-fluoro-5-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile;hydrochloride?

tert-butyl 7-[[1-(3-cyano-4-fluorophenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-fluoro-5-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile;hydrochloride has a molecular weight of 1023.55 g/mol, XLogP of 9.20, 8 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[[1-(3-cyano-4-fluorophenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-fluoro-5-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile;hydrochloride is sourced from PubChem (CID 175733357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).