N-(1-cyclohexylpyrazol-4-yl)-7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-amine;1-[4-[4-[[7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone;2-hydroxyacetic acid;methane

C52H59N11O7S2 — CID 158018563

About N-(1-cyclohexylpyrazol-4-yl)-7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-amine;1-[4-[4-[[7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone;2-hydroxyacetic acid;methane

N-(1-cyclohexylpyrazol-4-yl)-7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-amine;1-[4-[4-[[7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone;2-hydroxyacetic acid;methane (PubChem CID 158018563) has the molecular formula C52H59N11O7S2 and a molecular weight of 1014.25 g/mol. Its IUPAC name is N-(1-cyclohexylpyrazol-4-yl)-7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-amine;1-[4-[4-[[7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone;2-hydroxyacetic acid;methane.

Molecular Properties

• Compound Name: N-(1-cyclohexylpyrazol-4-yl)-7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-amine;1-[4-[4-[[7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone;2-hydroxyacetic acid;methane
• PubChem CID: 158018563
• Molecular Formula: C52H59N11O7S2
• Molecular Weight: 1014.25 g/mol
• Exact Mass: 1013.40
• IUPAC Name: N-(1-cyclohexylpyrazol-4-yl)-7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-amine;1-[4-[4-[[7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone;2-hydroxyacetic acid;methane
• SMILES: C.Cc1sc2cnc(Nc3cnn(C4CCCCC4)c3)nc2c1-c1cccc2c1OCC2.Cc1sc2cnc(Nc3cnn(C4CCN(C(=O)CO)CC4)c3)nc2c1-c1cccc2c1OCC2.O=C(O)CO
• InChI: InChI=1S/C25H26N6O3S.C24H25N5OS.C2H4O3.CH4/c1-15-22(19-4-2-3-16-7-10-34-24(16)19)23-20(35-15)12-26-25(29-23)28-17-11-27-31(13-17)18-5-8-30(9-6-18)21(33)14-32;1-15-21(19-9-5-6-16-10-11-30-23(16)19)22-20(31-15)13-25-24(28-22)27-17-12-26-29(14-17)18-7-3-2-4-8-18;3-1-2(4)5;/h2-4,11-13,18,32H,5-10,14H2,1H3,(H,26,28,29);5-6,9,12-14,18H,2-4,7-8,10-11H2,1H3,(H,25,27,28);3H,1H2,(H,4,5);1H4
• InChIKey: FFTYHKHZUUTNRM-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 227.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.25
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylpyrazol-4-yl)-7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-amine;1-[4-[4-[[7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone;2-hydroxyacetic acid;methane?

The IUPAC name of N-(1-cyclohexylpyrazol-4-yl)-7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-amine;1-[4-[4-[[7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone;2-hydroxyacetic acid;methane (CID 158018563) is N-(1-cyclohexylpyrazol-4-yl)-7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-amine;1-[4-[4-[[7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone;2-hydroxyacetic acid;methane.

What is the SMILES notation for N-(1-cyclohexylpyrazol-4-yl)-7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-amine;1-[4-[4-[[7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone;2-hydroxyacetic acid;methane?

The canonical SMILES for N-(1-cyclohexylpyrazol-4-yl)-7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-amine;1-[4-[4-[[7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone;2-hydroxyacetic acid;methane is C.Cc1sc2cnc(Nc3cnn(C4CCCCC4)c3)nc2c1-c1cccc2c1OCC2.Cc1sc2cnc(Nc3cnn(C4CCN(C(=O)CO)CC4)c3)nc2c1-c1cccc2c1OCC2.O=C(O)CO.

What is the InChIKey of N-(1-cyclohexylpyrazol-4-yl)-7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-amine;1-[4-[4-[[7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone;2-hydroxyacetic acid;methane?

The InChIKey is FFTYHKHZUUTNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S.C24H25N5OS.C2H4O3.CH4/c1-15-22(19-4-2-3-16-7-10-34-24(16)19)23-20(35-15)12-26-25(29-23)28-17-11-27-31(13-17)18-5-8-30(9-6-18)21(33)14-32;1-15-21(19-9-5-6-16-10-11-30-23(16)19)22-20(31-15)13-25-24(28-22)27-17-12-26-29(14-17)18-7-3-2-4-8-18;3-1-2(4)5;/h2-4,11-13,18,32H,5-10,14H2,1H3,(H,26,28,29);5-6,9,12-14,18H,2-4,7-8,10-11H2,1H3,(H,25,27,28);3H,1H2,(H,4,5);1H4.

What are the key properties of N-(1-cyclohexylpyrazol-4-yl)-7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-amine;1-[4-[4-[[7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone;2-hydroxyacetic acid;methane?

N-(1-cyclohexylpyrazol-4-yl)-7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-amine;1-[4-[4-[[7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone;2-hydroxyacetic acid;methane has a molecular weight of 1014.25 g/mol, XLogP of 9.44, 10 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclohexylpyrazol-4-yl)-7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-amine;1-[4-[4-[[7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone;2-hydroxyacetic acid;methane is sourced from PubChem (CID 158018563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).