tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-[[1-[6-(2-cyanopropan-2-yl)-2-pyridinyl]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-[6-(2-ethyl-6-methylsulfanyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]-2-methylpropanenitrile;2-[6-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile

C86H98N24O7S — CID 165080834

About tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-[[1-[6-(2-cyanopropan-2-yl)-2-pyridinyl]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-[6-(2-ethyl-6-methylsulfanyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]-2-methylpropanenitrile;2-[6-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile

tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-[[1-[6-(2-cyanopropan-2-yl)-2-pyridinyl]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-[6-(2-ethyl-6-methylsulfanyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]-2-methylpropanenitrile;2-[6-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 165080834) has the molecular formula C86H98N24O7S and a molecular weight of 1611.96 g/mol. Its IUPAC name is tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-[[1-[6-(2-cyanopropan-2-yl)-2-pyridinyl]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-[6-(2-ethyl-6-methylsulfanyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]-2-methylpropanenitrile;2-[6-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-[[1-[6-(2-cyanopropan-2-yl)-2-pyridinyl]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-[6-(2-ethyl-6-methylsulfanyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]-2-methylpropanenitrile;2-[6-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile
• PubChem CID: 165080834
• Molecular Formula: C86H98N24O7S
• Molecular Weight: 1611.96 g/mol
• Exact Mass: 1610.78
• IUPAC Name: tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-[[1-[6-(2-cyanopropan-2-yl)-2-pyridinyl]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-[6-(2-ethyl-6-methylsulfanyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]-2-methylpropanenitrile;2-[6-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile
• SMILES: CC(C)(C)OC(=O)N1CCc2ccc(N)cc2C1.CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)nc2n1-c1cccc(C(C)(C)C#N)n1.CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(C(C)(C)C#N)n1.CCn1c(=O)c2cnc(SC)nc2n1-c1cccc(C(C)(C)C#N)n1
• InChI: InChI=1S/C30H34N8O3.C25H26N8O.C17H18N6OS.C14H20N2O2/c1-7-37-26(39)22-16-32-27(35-25(22)38(37)24-10-8-9-23(34-24)30(5,6)18-31)33-21-12-11-19-13-14-36(17-20(19)15-21)28(40)41-29(2,3)4;1-4-32-23(34)19-14-28-24(29-18-9-8-16-10-11-27-13-17(16)12-18)31-22(19)33(32)21-7-5-6-20(30-21)25(2,3)15-26;1-5-22-15(24)11-9-19-16(25-4)21-14(11)23(22)13-8-6-7-12(20-13)17(2,3)10-18;1-14(2,3)18-13(17)16-7-6-10-4-5-12(15)8-11(10)9-16/h8-12,15-16H,7,13-14,17H2,1-6H3,(H,32,33,35);5-9,12,14,27H,4,10-11,13H2,1-3H3,(H,28,29,31);6-9H,5H2,1-4H3;4-5,8H,6-7,9,15H2,1-3H3
• InChIKey: VCATXJCXMULUMU-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 389.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 14
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1611.96
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-[[1-[6-(2-cyanopropan-2-yl)-2-pyridinyl]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-[6-(2-ethyl-6-methylsulfanyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]-2-methylpropanenitrile;2-[6-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile?

The IUPAC name of tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-[[1-[6-(2-cyanopropan-2-yl)-2-pyridinyl]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-[6-(2-ethyl-6-methylsulfanyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]-2-methylpropanenitrile;2-[6-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile (CID 165080834) is tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-[[1-[6-(2-cyanopropan-2-yl)-2-pyridinyl]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-[6-(2-ethyl-6-methylsulfanyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]-2-methylpropanenitrile;2-[6-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile.

What is the SMILES notation for tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-[[1-[6-(2-cyanopropan-2-yl)-2-pyridinyl]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-[6-(2-ethyl-6-methylsulfanyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]-2-methylpropanenitrile;2-[6-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile?

The canonical SMILES for tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-[[1-[6-(2-cyanopropan-2-yl)-2-pyridinyl]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-[6-(2-ethyl-6-methylsulfanyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]-2-methylpropanenitrile;2-[6-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile is CC(C)(C)OC(=O)N1CCc2ccc(N)cc2C1.CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)nc2n1-c1cccc(C(C)(C)C#N)n1.CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(C(C)(C)C#N)n1.CCn1c(=O)c2cnc(SC)nc2n1-c1cccc(C(C)(C)C#N)n1.

What is the InChIKey of tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-[[1-[6-(2-cyanopropan-2-yl)-2-pyridinyl]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-[6-(2-ethyl-6-methylsulfanyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]-2-methylpropanenitrile;2-[6-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile?

The InChIKey is VCATXJCXMULUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O3.C25H26N8O.C17H18N6OS.C14H20N2O2/c1-7-37-26(39)22-16-32-27(35-25(22)38(37)24-10-8-9-23(34-24)30(5,6)18-31)33-21-12-11-19-13-14-36(17-20(19)15-21)28(40)41-29(2,3)4;1-4-32-23(34)19-14-28-24(29-18-9-8-16-10-11-27-13-17(16)12-18)31-22(19)33(32)21-7-5-6-20(30-21)25(2,3)15-26;1-5-22-15(24)11-9-19-16(25-4)21-14(11)23(22)13-8-6-7-12(20-13)17(2,3)10-18;1-14(2,3)18-13(17)16-7-6-10-4-5-12(15)8-11(10)9-16/h8-12,15-16H,7,13-14,17H2,1-6H3,(H,32,33,35);5-9,12,14,27H,4,10-11,13H2,1-3H3,(H,28,29,31);6-9H,5H2,1-4H3;4-5,8H,6-7,9,15H2,1-3H3.

What are the key properties of tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-[[1-[6-(2-cyanopropan-2-yl)-2-pyridinyl]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-[6-(2-ethyl-6-methylsulfanyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]-2-methylpropanenitrile;2-[6-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile?

tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-[[1-[6-(2-cyanopropan-2-yl)-2-pyridinyl]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-[6-(2-ethyl-6-methylsulfanyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]-2-methylpropanenitrile;2-[6-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 1611.96 g/mol, XLogP of 13.10, 14 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-[[1-[6-(2-cyanopropan-2-yl)-2-pyridinyl]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-[6-(2-ethyl-6-methylsulfanyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]-2-methylpropanenitrile;2-[6-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 165080834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).