N-[3-(1,1-difluoroethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylbutan-2-ol;6-methoxy-2-methyl-N-[1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine;6-methoxy-2-methyl-N-[3-methyl-1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine

C85H112F2N24O5 — CID 167578740

About N-[3-(1,1-difluoroethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylbutan-2-ol;6-methoxy-2-methyl-N-[1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine;6-methoxy-2-methyl-N-[3-methyl-1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine

N-[3-(1,1-difluoroethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylbutan-2-ol;6-methoxy-2-methyl-N-[1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine;6-methoxy-2-methyl-N-[3-methyl-1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine (PubChem CID 167578740) has the molecular formula C85H112F2N24O5 and a molecular weight of 1587.99 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylbutan-2-ol;6-methoxy-2-methyl-N-[1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine;6-methoxy-2-methyl-N-[3-methyl-1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine.

Molecular Properties

• Compound Name: N-[3-(1,1-difluoroethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylbutan-2-ol;6-methoxy-2-methyl-N-[1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine;6-methoxy-2-methyl-N-[3-methyl-1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine
• PubChem CID: 167578740
• Molecular Formula: C85H112F2N24O5
• Molecular Weight: 1587.99 g/mol
• Exact Mass: 1586.92
• IUPAC Name: N-[3-(1,1-difluoroethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylbutan-2-ol;6-methoxy-2-methyl-N-[1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine;6-methoxy-2-methyl-N-[3-methyl-1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine
• SMILES: COc1cc2c(cc1Nc1ncc3c(C(C)(F)F)nn(C(C)C)c3n1)CN(C)CC2.COc1cc2c(cc1Nc1ncc3c(C)nn(CCC(C)C)c3n1)CN(C)CC2.COc1cc2c(cc1Nc1ncc3cnn(CCC(C)(C)O)c3n1)CN(C)CC2.COc1cc2c(cc1Nc1ncc3cnn(CCC(C)C)c3n1)CN(C)CC2
• InChI: InChI=1S/C22H30N6O.C21H26F2N6O.C21H28N6O2.C21H28N6O/c1-14(2)6-9-28-21-18(15(3)26-28)12-23-22(25-21)24-19-10-17-13-27(4)8-7-16(17)11-20(19)29-5;1-12(2)29-19-15(18(27-29)21(3,22)23)10-24-20(26-19)25-16-8-14-11-28(4)7-6-13(14)9-17(16)30-5;1-21(2,28)6-8-27-19-16(12-23-27)11-22-20(25-19)24-17-9-15-13-26(3)7-5-14(15)10-18(17)29-4;1-14(2)5-8-27-20-17(12-23-27)11-22-21(25-20)24-18-9-16-13-26(3)7-6-15(16)10-19(18)28-4/h10-12,14H,6-9,13H2,1-5H3,(H,23,24,25);8-10,12H,6-7,11H2,1-5H3,(H,24,25,26);9-12,28H,5-8,13H2,1-4H3,(H,22,24,25);9-12,14H,5-8,13H2,1-4H3,(H,22,24,25)
• InChIKey: GWPNJCFTUMIPDC-UHFFFAOYSA-N
• XLogP: 14.52
• TPSA: 292.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1587.99
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylbutan-2-ol;6-methoxy-2-methyl-N-[1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine;6-methoxy-2-methyl-N-[3-methyl-1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine?

The IUPAC name of N-[3-(1,1-difluoroethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylbutan-2-ol;6-methoxy-2-methyl-N-[1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine;6-methoxy-2-methyl-N-[3-methyl-1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine (CID 167578740) is N-[3-(1,1-difluoroethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylbutan-2-ol;6-methoxy-2-methyl-N-[1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine;6-methoxy-2-methyl-N-[3-methyl-1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine.

What is the SMILES notation for N-[3-(1,1-difluoroethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylbutan-2-ol;6-methoxy-2-methyl-N-[1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine;6-methoxy-2-methyl-N-[3-methyl-1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine?

The canonical SMILES for N-[3-(1,1-difluoroethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylbutan-2-ol;6-methoxy-2-methyl-N-[1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine;6-methoxy-2-methyl-N-[3-methyl-1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine is COc1cc2c(cc1Nc1ncc3c(C(C)(F)F)nn(C(C)C)c3n1)CN(C)CC2.COc1cc2c(cc1Nc1ncc3c(C)nn(CCC(C)C)c3n1)CN(C)CC2.COc1cc2c(cc1Nc1ncc3cnn(CCC(C)(C)O)c3n1)CN(C)CC2.COc1cc2c(cc1Nc1ncc3cnn(CCC(C)C)c3n1)CN(C)CC2.

What is the InChIKey of N-[3-(1,1-difluoroethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylbutan-2-ol;6-methoxy-2-methyl-N-[1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine;6-methoxy-2-methyl-N-[3-methyl-1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine?

The InChIKey is GWPNJCFTUMIPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O.C21H26F2N6O.C21H28N6O2.C21H28N6O/c1-14(2)6-9-28-21-18(15(3)26-28)12-23-22(25-21)24-19-10-17-13-27(4)8-7-16(17)11-20(19)29-5;1-12(2)29-19-15(18(27-29)21(3,22)23)10-24-20(26-19)25-16-8-14-11-28(4)7-6-13(14)9-17(16)30-5;1-21(2,28)6-8-27-19-16(12-23-27)11-22-20(25-19)24-17-9-15-13-26(3)7-5-14(15)10-18(17)29-4;1-14(2)5-8-27-20-17(12-23-27)11-22-21(25-20)24-18-9-16-13-26(3)7-6-15(16)10-19(18)28-4/h10-12,14H,6-9,13H2,1-5H3,(H,23,24,25);8-10,12H,6-7,11H2,1-5H3,(H,24,25,26);9-12,28H,5-8,13H2,1-4H3,(H,22,24,25);9-12,14H,5-8,13H2,1-4H3,(H,22,24,25).

What are the key properties of N-[3-(1,1-difluoroethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylbutan-2-ol;6-methoxy-2-methyl-N-[1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine;6-methoxy-2-methyl-N-[3-methyl-1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine?

N-[3-(1,1-difluoroethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylbutan-2-ol;6-methoxy-2-methyl-N-[1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine;6-methoxy-2-methyl-N-[3-methyl-1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine has a molecular weight of 1587.99 g/mol, XLogP of 14.52, 23 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,1-difluoroethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylbutan-2-ol;6-methoxy-2-methyl-N-[1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine;6-methoxy-2-methyl-N-[3-methyl-1-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 167578740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).