2-bromo-6-[1-(fluoromethyl)cyclopropyl]pyridine;[1-(6-bromo-2-pyridinyl)cyclopropyl]methanol;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one

C116H135Br2F4N27O9S2 — CID 159136420

About 2-bromo-6-[1-(fluoromethyl)cyclopropyl]pyridine;[1-(6-bromo-2-pyridinyl)cyclopropyl]methanol;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one

2-bromo-6-[1-(fluoromethyl)cyclopropyl]pyridine;[1-(6-bromo-2-pyridinyl)cyclopropyl]methanol;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 159136420) has the molecular formula C116H135Br2F4N27O9S2 and a molecular weight of 2351.47 g/mol. Its IUPAC name is 2-bromo-6-[1-(fluoromethyl)cyclopropyl]pyridine;[1-(6-bromo-2-pyridinyl)cyclopropyl]methanol;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 2-bromo-6-[1-(fluoromethyl)cyclopropyl]pyridine;[1-(6-bromo-2-pyridinyl)cyclopropyl]methanol;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 159136420
• Molecular Formula: C116H135Br2F4N27O9S2
• Molecular Weight: 2351.47 g/mol
• Exact Mass: 2347.87
• IUPAC Name: 2-bromo-6-[1-(fluoromethyl)cyclopropyl]pyridine;[1-(6-bromo-2-pyridinyl)cyclopropyl]methanol;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(C)(C)OC(=O)N1CCc2cc(N)ccc2C1.CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCN(C(=O)OC(C)(C)C)C4)nc2n1-c1cccc(C2(CF)CC2)n1.CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cccc(C2(CF)CC2)n1.CSc1ncc2c(=O)n(C(C)C)[nH]c2n1.CSc1ncc2c(=O)n(C(C)C)n(-c3cccc(C4(CF)CC4)n3)c2n1.FCC1(c2cccc(Br)n2)CC1.OCC1(c2cccc(Br)n2)CC1
• InChI: InChI=1S/C31H36FN7O3.C26H28FN7O.C18H20FN5OS.C14H20N2O2.C9H9BrFN.C9H10BrNO.C9H12N4OS/c1-19(2)38-27(40)23-16-33-28(36-26(23)39(38)25-8-6-7-24(35-25)31(18-32)12-13-31)34-22-10-9-21-17-37(14-11-20(21)15-22)29(41)42-30(3,4)5;1-16(2)33-24(35)20-14-29-25(30-19-7-6-18-13-28-11-8-17(18)12-19)32-23(20)34(33)22-5-3-4-21(31-22)26(15-27)9-10-26;1-11(2)23-16(25)12-9-20-17(26-3)22-15(12)24(23)14-6-4-5-13(21-14)18(10-19)7-8-18;1-14(2,3)18-13(17)16-7-6-10-8-12(15)5-4-11(10)9-16;10-8-3-1-2-7(12-8)9(6-11)4-5-9;10-8-3-1-2-7(11-8)9(6-12)4-5-9;1-5(2)13-8(14)6-4-10-9(15-3)11-7(6)12-13/h6-10,15-16,19H,11-14,17-18H2,1-5H3,(H,33,34,36);3-7,12,14,16,28H,8-11,13,15H2,1-2H3,(H,29,30,32);4-6,9,11H,7-8,10H2,1-3H3;4-5,8H,6-7,9,15H2,1-3H3;1-3H,4-6H2;1-3,12H,4-6H2;4-5H,1-3H3,(H,10,11,12)
• InChIKey: KHNXKUUUPTXKEM-UHFFFAOYSA-N
• XLogP: 21.52
• TPSA: 427.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 23
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2351.47
LogP ≤ 5	21.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[1-(fluoromethyl)cyclopropyl]pyridine;[1-(6-bromo-2-pyridinyl)cyclopropyl]methanol;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 2-bromo-6-[1-(fluoromethyl)cyclopropyl]pyridine;[1-(6-bromo-2-pyridinyl)cyclopropyl]methanol;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one (CID 159136420) is 2-bromo-6-[1-(fluoromethyl)cyclopropyl]pyridine;[1-(6-bromo-2-pyridinyl)cyclopropyl]methanol;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 2-bromo-6-[1-(fluoromethyl)cyclopropyl]pyridine;[1-(6-bromo-2-pyridinyl)cyclopropyl]methanol;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 2-bromo-6-[1-(fluoromethyl)cyclopropyl]pyridine;[1-(6-bromo-2-pyridinyl)cyclopropyl]methanol;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one is CC(C)(C)OC(=O)N1CCc2cc(N)ccc2C1.CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCN(C(=O)OC(C)(C)C)C4)nc2n1-c1cccc(C2(CF)CC2)n1.CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cccc(C2(CF)CC2)n1.CSc1ncc2c(=O)n(C(C)C)[nH]c2n1.CSc1ncc2c(=O)n(C(C)C)n(-c3cccc(C4(CF)CC4)n3)c2n1.FCC1(c2cccc(Br)n2)CC1.OCC1(c2cccc(Br)n2)CC1.

What is the InChIKey of 2-bromo-6-[1-(fluoromethyl)cyclopropyl]pyridine;[1-(6-bromo-2-pyridinyl)cyclopropyl]methanol;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is KHNXKUUUPTXKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O3.C26H28FN7O.C18H20FN5OS.C14H20N2O2.C9H9BrFN.C9H10BrNO.C9H12N4OS/c1-19(2)38-27(40)23-16-33-28(36-26(23)39(38)25-8-6-7-24(35-25)31(18-32)12-13-31)34-22-10-9-21-17-37(14-11-20(21)15-22)29(41)42-30(3,4)5;1-16(2)33-24(35)20-14-29-25(30-19-7-6-18-13-28-11-8-17(18)12-19)32-23(20)34(33)22-5-3-4-21(31-22)26(15-27)9-10-26;1-11(2)23-16(25)12-9-20-17(26-3)22-15(12)24(23)14-6-4-5-13(21-14)18(10-19)7-8-18;1-14(2,3)18-13(17)16-7-6-10-8-12(15)5-4-11(10)9-16;10-8-3-1-2-7(12-8)9(6-11)4-5-9;10-8-3-1-2-7(11-8)9(6-12)4-5-9;1-5(2)13-8(14)6-4-10-9(15-3)11-7(6)12-13/h6-10,15-16,19H,11-14,17-18H2,1-5H3,(H,33,34,36);3-7,12,14,16,28H,8-11,13,15H2,1-2H3,(H,29,30,32);4-6,9,11H,7-8,10H2,1-3H3;4-5,8H,6-7,9,15H2,1-3H3;1-3H,4-6H2;1-3,12H,4-6H2;4-5H,1-3H3,(H,10,11,12).

What are the key properties of 2-bromo-6-[1-(fluoromethyl)cyclopropyl]pyridine;[1-(6-bromo-2-pyridinyl)cyclopropyl]methanol;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one?

2-bromo-6-[1-(fluoromethyl)cyclopropyl]pyridine;[1-(6-bromo-2-pyridinyl)cyclopropyl]methanol;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 2351.47 g/mol, XLogP of 21.52, 23 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6-[1-(fluoromethyl)cyclopropyl]pyridine;[1-(6-bromo-2-pyridinyl)cyclopropyl]methanol;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 159136420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).