azane;methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate;4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide;hydrate

C47H48N10O6S2 — CID 160817262

About azane;methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate;4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide;hydrate

azane;methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate;4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide;hydrate (PubChem CID 160817262) has the molecular formula C47H48N10O6S2 and a molecular weight of 913.10 g/mol. Its IUPAC name is azane;methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate;4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide;hydrate.

Molecular Properties

• Compound Name: azane;methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate;4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide;hydrate
• PubChem CID: 160817262
• Molecular Formula: C47H48N10O6S2
• Molecular Weight: 913.10 g/mol
• Exact Mass: 912.32
• IUPAC Name: azane;methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate;4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide;hydrate
• SMILES: COC(=O)C(CC(=O)c1cc2c(s1)CCCC2)c1ccc(-c2ncnc3[nH]ncc23)cc1.N.NC(=O)C(CC(=O)c1cc2c(s1)CCCC2)c1ccc(-c2ncnc3[nH]ncc23)cc1.O
• InChI: InChI=1S/C24H22N4O3S.C23H21N5O2S.H3N.H2O/c1-31-24(30)17(11-19(29)21-10-16-4-2-3-5-20(16)32-21)14-6-8-15(9-7-14)22-18-12-27-28-23(18)26-13-25-22;24-22(30)16(10-18(29)20-9-15-3-1-2-4-19(15)31-20)13-5-7-14(8-6-13)21-17-11-27-28-23(17)26-12-25-21;;/h6-10,12-13,17H,2-5,11H2,1H3,(H,25,26,27,28);5-9,11-12,16H,1-4,10H2,(H2,24,30)(H,25,26,27,28);1H3;1H2
• InChIKey: DQOAVHRMPPKVSN-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 278.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.10
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of azane;methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate;4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide;hydrate?

The IUPAC name of azane;methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate;4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide;hydrate (CID 160817262) is azane;methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate;4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide;hydrate.

What is the SMILES notation for azane;methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate;4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide;hydrate?

The canonical SMILES for azane;methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate;4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide;hydrate is COC(=O)C(CC(=O)c1cc2c(s1)CCCC2)c1ccc(-c2ncnc3[nH]ncc23)cc1.N.NC(=O)C(CC(=O)c1cc2c(s1)CCCC2)c1ccc(-c2ncnc3[nH]ncc23)cc1.O.

What is the InChIKey of azane;methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate;4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide;hydrate?

The InChIKey is DQOAVHRMPPKVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S.C23H21N5O2S.H3N.H2O/c1-31-24(30)17(11-19(29)21-10-16-4-2-3-5-20(16)32-21)14-6-8-15(9-7-14)22-18-12-27-28-23(18)26-13-25-22;24-22(30)16(10-18(29)20-9-15-3-1-2-4-19(15)31-20)13-5-7-14(8-6-13)21-17-11-27-28-23(17)26-12-25-21;;/h6-10,12-13,17H,2-5,11H2,1H3,(H,25,26,27,28);5-9,11-12,16H,1-4,10H2,(H2,24,30)(H,25,26,27,28);1H3;1H2.

What are the key properties of azane;methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate;4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide;hydrate?

azane;methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate;4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide;hydrate has a molecular weight of 913.10 g/mol, XLogP of 7.63, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for azane;methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate;4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide;hydrate is sourced from PubChem (CID 160817262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).