azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxamide;methane

C43H46N12O7 — CID 158080677

About azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxamide;methane

azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxamide;methane (PubChem CID 158080677) has the molecular formula C43H46N12O7 and a molecular weight of 842.92 g/mol. Its IUPAC name is azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxamide;methane.

Molecular Properties

• Compound Name: azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxamide;methane
• PubChem CID: 158080677
• Molecular Formula: C43H46N12O7
• Molecular Weight: 842.92 g/mol
• Exact Mass: 842.36
• IUPAC Name: azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxamide;methane
• SMILES: C.CCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2nc(C)ncc12.Cc1ncc2c(C(N)=O)nn(-c3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)c2n1.N
• InChI: InChI=1S/C22H21N5O4.C20H18N6O3.CH4.H3N/c1-4-31-20(28)18-17-13-23-14(2)24-19(17)27(25-18)16-7-5-6-15(12-16)8-9-22(30)10-11-26(3)21(22)29;1-12-22-11-15-16(17(21)27)24-26(18(15)23-12)14-5-3-4-13(10-14)6-7-20(29)8-9-25(2)19(20)28;;/h5-7,12-13,30H,4,10-11H2,1-3H3;3-5,10-11,29H,8-9H2,1-2H3,(H2,21,27);1H4;1H3/t22-;20-;;/m00../s1
• InChIKey: LNIFJUCCKMGAJC-ALOMBXHASA-N
• XLogP: 2.21
• TPSA: 272.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.92
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxamide;methane?

The IUPAC name of azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxamide;methane (CID 158080677) is azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxamide;methane.

What is the SMILES notation for azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxamide;methane?

The canonical SMILES for azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxamide;methane is C.CCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2nc(C)ncc12.Cc1ncc2c(C(N)=O)nn(-c3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)c2n1.N.

What is the InChIKey of azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxamide;methane?

The InChIKey is LNIFJUCCKMGAJC-ALOMBXHASA-N. The full InChI is InChI=1S/C22H21N5O4.C20H18N6O3.CH4.H3N/c1-4-31-20(28)18-17-13-23-14(2)24-19(17)27(25-18)16-7-5-6-15(12-16)8-9-22(30)10-11-26(3)21(22)29;1-12-22-11-15-16(17(21)27)24-26(18(15)23-12)14-5-3-4-13(10-14)6-7-20(29)8-9-25(2)19(20)28;;/h5-7,12-13,30H,4,10-11H2,1-3H3;3-5,10-11,29H,8-9H2,1-2H3,(H2,21,27);1H4;1H3/t22-;20-;;/m00../s1.

What are the key properties of azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxamide;methane?

azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxamide;methane has a molecular weight of 842.92 g/mol, XLogP of 2.21, 5 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxamide;methane is sourced from PubChem (CID 158080677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).