6-methoxy-3-(2-methylphenyl)-2-propan-2-ylsulfonylbenzoic acid;6-[[4-(3-methylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one

C47H54N8O7S — CID 69091289

IUPAC6-methoxy-3-(2-methylphenyl)-2-propan-2-ylsulfonylbenzoic acid;6-[[4-(3-methylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one
SMILESCOc1ccc(-c2ccccc2C)c(S(=O)(=O)C(C)C)c1C(=O)O.Cc1cccc(Nc2nc(Nc3cc4c(cc3OC(C)C)CN(C3CCN(C)CC3)C4=O)nc3[nH]ncc23)c1
InChIInChI=1S/C29H34N8O2.C18H20O5S/c1-17(2)39-25-13-19-16-37(21-8-10-36(4)11-9-21)28(38)22(19)14-24(25)32-29-33-26(23-15-30-35-27(23)34-29)31-20-7-5-6-18(3)12-20;1-11(2)24(21,22)17-14(13-8-6-5-7-12(13)3)9-10-15(23-4)16(17)18(19)20/h5-7,12-15,17,21H,8-11,16H2,1-4H3,(H3,30,31,32,33,34,35);5-11H,1-4H3,(H,19,20)
InChIKeyXXBSKHBHXCAVCD-UHFFFAOYSA-N
MW875.07 g/mol
LogP8.54
Rot. Bonds12

About 6-methoxy-3-(2-methylphenyl)-2-propan-2-ylsulfonylbenzoic acid;6-[[4-(3-methylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one

6-methoxy-3-(2-methylphenyl)-2-propan-2-ylsulfonylbenzoic acid;6-[[4-(3-methylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one (PubChem CID 69091289) has the molecular formula C47H54N8O7S and a molecular weight of 875.07 g/mol. Its IUPAC name is 6-methoxy-3-(2-methylphenyl)-2-propan-2-ylsulfonylbenzoic acid;6-[[4-(3-methylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one.

Molecular Properties

Compound Name6-methoxy-3-(2-methylphenyl)-2-propan-2-ylsulfonylbenzoic acid;6-[[4-(3-methylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one
PubChem CID69091289
Molecular FormulaC47H54N8O7S
Molecular Weight875.07 g/mol
Exact Mass874.38
IUPAC Name6-methoxy-3-(2-methylphenyl)-2-propan-2-ylsulfonylbenzoic acid;6-[[4-(3-methylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one
SMILESCOc1ccc(-c2ccccc2C)c(S(=O)(=O)C(C)C)c1C(=O)O.Cc1cccc(Nc2nc(Nc3cc4c(cc3OC(C)C)CN(C3CCN(C)CC3)C4=O)nc3[nH]ncc23)c1
InChIInChI=1S/C29H34N8O2.C18H20O5S/c1-17(2)39-25-13-19-16-37(21-8-10-36(4)11-9-21)28(38)22(19)14-24(25)32-29-33-26(23-15-30-35-27(23)34-29)31-20-7-5-6-18(3)12-20;1-11(2)24(21,22)17-14(13-8-6-5-7-12(13)3)9-10-15(23-4)16(17)18(19)20/h5-7,12-15,17,21H,8-11,16H2,1-4H3,(H3,30,31,32,33,34,35);5-11H,1-4H3,(H,19,20)
InChIKeyXXBSKHBHXCAVCD-UHFFFAOYSA-N
XLogP8.54
TPSA191.97 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.07
LogP ≤ 58.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 6-methoxy-3-(2-methylphenyl)-2-propan-2-ylsulfonylbenzoic acid;6-[[4-(3-methylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-(2-methylphenyl)-2-propan-2-ylsulfonylbenzoic acid;6-[[4-(3-methylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one?
The IUPAC name of 6-methoxy-3-(2-methylphenyl)-2-propan-2-ylsulfonylbenzoic acid;6-[[4-(3-methylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one (CID 69091289) is 6-methoxy-3-(2-methylphenyl)-2-propan-2-ylsulfonylbenzoic acid;6-[[4-(3-methylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one.
What is the SMILES notation for 6-methoxy-3-(2-methylphenyl)-2-propan-2-ylsulfonylbenzoic acid;6-[[4-(3-methylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one?
The canonical SMILES for 6-methoxy-3-(2-methylphenyl)-2-propan-2-ylsulfonylbenzoic acid;6-[[4-(3-methylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one is COc1ccc(-c2ccccc2C)c(S(=O)(=O)C(C)C)c1C(=O)O.Cc1cccc(Nc2nc(Nc3cc4c(cc3OC(C)C)CN(C3CCN(C)CC3)C4=O)nc3[nH]ncc23)c1.
What is the InChIKey of 6-methoxy-3-(2-methylphenyl)-2-propan-2-ylsulfonylbenzoic acid;6-[[4-(3-methylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one?
The InChIKey is XXBSKHBHXCAVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O2.C18H20O5S/c1-17(2)39-25-13-19-16-37(21-8-10-36(4)11-9-21)28(38)22(19)14-24(25)32-29-33-26(23-15-30-35-27(23)34-29)31-20-7-5-6-18(3)12-20;1-11(2)24(21,22)17-14(13-8-6-5-7-12(13)3)9-10-15(23-4)16(17)18(19)20/h5-7,12-15,17,21H,8-11,16H2,1-4H3,(H3,30,31,32,33,34,35);5-11H,1-4H3,(H,19,20).
What are the key properties of 6-methoxy-3-(2-methylphenyl)-2-propan-2-ylsulfonylbenzoic acid;6-[[4-(3-methylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one?
6-methoxy-3-(2-methylphenyl)-2-propan-2-ylsulfonylbenzoic acid;6-[[4-(3-methylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one has a molecular weight of 875.07 g/mol, XLogP of 8.54, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-(2-methylphenyl)-2-propan-2-ylsulfonylbenzoic acid;6-[[4-(3-methylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one is sourced from PubChem (CID 69091289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).