2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one

C97H122N24O13S3 — CID 157257587

IUPAC2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one
SMILESCC(C)Oc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cn[nH]c3n1)C(=O)N(C1CCN(C)CC1)C2.COCCN1CCC(N2Cc3cc(OC(C)C)c(Nc4nc(Nc5cc(C)ccc5S(=O)(=O)C(C)C)c5cn[nH]c5n4)cc3C2=O)CC1.Cc1ccc(S(=O)(=O)C(C)C)c(Nc2nc(Nc3cc4c(cc3OC(C)C)CN(C3CCN(C)CC3)C4=O)nc3[nH]ncc23)c1
InChIInChI=1S/C34H44N8O5S.C32H40N8O4S.C31H38N8O4S/c1-20(2)47-29-16-23-19-42(24-9-11-41(12-10-24)13-14-46-6)33(43)25(23)17-27(29)37-34-38-31(26-18-35-40-32(26)39-34)36-28-15-22(5)7-8-30(28)48(44,45)21(3)4;1-18(2)44-27-14-21-17-40(22-9-11-39(6)12-10-22)31(41)23(21)15-25(27)35-32-36-29(24-16-33-38-30(24)37-32)34-26-13-20(5)7-8-28(26)45(42,43)19(3)4;1-18(2)43-26-14-20-17-39(21-10-12-38(5)13-11-21)30(40)22(20)15-25(26)34-31-35-28(23-16-32-37-29(23)36-31)33-24-8-6-7-9-27(24)44(41,42)19(3)4/h7-8,15-18,20-21,24H,9-14,19H2,1-6H3,(H3,35,36,37,38,39,40);7-8,13-16,18-19,22H,9-12,17H2,1-6H3,(H3,33,34,35,36,37,38);6-9,14-16,18-19,21H,10-13,17H2,1-5H3,(H3,32,33,34,35,36,37)
InChIKeyAXBMWKCCZHGRGP-UHFFFAOYSA-N
MW1928.40 g/mol
LogP15.21
Rot. Bonds30

About 2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one

2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one (PubChem CID 157257587) has the molecular formula C97H122N24O13S3 and a molecular weight of 1928.40 g/mol. Its IUPAC name is 2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one
PubChem CID157257587
Molecular FormulaC97H122N24O13S3
Molecular Weight1928.40 g/mol
Exact Mass1926.88
IUPAC Name2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one
SMILESCC(C)Oc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cn[nH]c3n1)C(=O)N(C1CCN(C)CC1)C2.COCCN1CCC(N2Cc3cc(OC(C)C)c(Nc4nc(Nc5cc(C)ccc5S(=O)(=O)C(C)C)c5cn[nH]c5n4)cc3C2=O)CC1.Cc1ccc(S(=O)(=O)C(C)C)c(Nc2nc(Nc3cc4c(cc3OC(C)C)CN(C3CCN(C)CC3)C4=O)nc3[nH]ncc23)c1
InChIInChI=1S/C34H44N8O5S.C32H40N8O4S.C31H38N8O4S/c1-20(2)47-29-16-23-19-42(24-9-11-41(12-10-24)13-14-46-6)33(43)25(23)17-27(29)37-34-38-31(26-18-35-40-32(26)39-34)36-28-15-22(5)7-8-30(28)48(44,45)21(3)4;1-18(2)44-27-14-21-17-40(22-9-11-39(6)12-10-22)31(41)23(21)15-25(27)35-32-36-29(24-16-33-38-30(24)37-32)34-26-13-20(5)7-8-28(26)45(42,43)19(3)4;1-18(2)43-26-14-20-17-39(21-10-12-38(5)13-11-21)30(40)22(20)15-25(26)34-31-35-28(23-16-32-37-29(23)36-31)33-24-8-6-7-9-27(24)44(41,42)19(3)4/h7-8,15-18,20-21,24H,9-14,19H2,1-6H3,(H3,35,36,37,38,39,40);7-8,13-16,18-19,22H,9-12,17H2,1-6H3,(H3,33,34,35,36,37,38);6-9,14-16,18-19,21H,10-13,17H2,1-5H3,(H3,32,33,34,35,36,37)
InChIKeyAXBMWKCCZHGRGP-UHFFFAOYSA-N
XLogP15.21
TPSA445.55 Ų
H-Bond Donors9
H-Bond Acceptors31
Rotatable Bonds30
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001928.40
LogP ≤ 515.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1031

Analyze 2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one with MolForge

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Related Compounds

2-(dimethylamino)-1-[4-[5-methoxy-2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]ethanone;(2S)-1,1,1-trifluoro-3-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-1-yl]propan-2-ol;(2R)-1,1,1-trifluoro-3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-1-yl]propan-2-ol
CID 160409256
2-piperidin-4-yl-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3H-isoindol-1-one
CID 25159364
2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one
CID 25160007
2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one
CID 25160009
2-piperidin-4-yl-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one
CID 25160283
[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 25254898
2-(1-methylpiperidin-4-yl)-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one
CID 59764483
2-piperidin-4-yl-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfanylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one
CID 68263474
2-(1-methylpiperidin-4-yl)-6-[[4-(5-methyl-2-propan-2-ylsulfanylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one
CID 68263475
2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfanylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one
CID 68263478
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
2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfanylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one
CID 71088614

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one?
The IUPAC name of 2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one (CID 157257587) is 2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one is CC(C)Oc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cn[nH]c3n1)C(=O)N(C1CCN(C)CC1)C2.COCCN1CCC(N2Cc3cc(OC(C)C)c(Nc4nc(Nc5cc(C)ccc5S(=O)(=O)C(C)C)c5cn[nH]c5n4)cc3C2=O)CC1.Cc1ccc(S(=O)(=O)C(C)C)c(Nc2nc(Nc3cc4c(cc3OC(C)C)CN(C3CCN(C)CC3)C4=O)nc3[nH]ncc23)c1.
What is the InChIKey of 2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one?
The InChIKey is AXBMWKCCZHGRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N8O5S.C32H40N8O4S.C31H38N8O4S/c1-20(2)47-29-16-23-19-42(24-9-11-41(12-10-24)13-14-46-6)33(43)25(23)17-27(29)37-34-38-31(26-18-35-40-32(26)39-34)36-28-15-22(5)7-8-30(28)48(44,45)21(3)4;1-18(2)44-27-14-21-17-40(22-9-11-39(6)12-10-22)31(41)23(21)15-25(27)35-32-36-29(24-16-33-38-30(24)37-32)34-26-13-20(5)7-8-28(26)45(42,43)19(3)4;1-18(2)43-26-14-20-17-39(21-10-12-38(5)13-11-21)30(40)22(20)15-25(26)34-31-35-28(23-16-32-37-29(23)36-31)33-24-8-6-7-9-27(24)44(41,42)19(3)4/h7-8,15-18,20-21,24H,9-14,19H2,1-6H3,(H3,35,36,37,38,39,40);7-8,13-16,18-19,22H,9-12,17H2,1-6H3,(H3,33,34,35,36,37,38);6-9,14-16,18-19,21H,10-13,17H2,1-5H3,(H3,32,33,34,35,36,37).
What are the key properties of 2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one?
2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one has a molecular weight of 1928.40 g/mol, XLogP of 15.21, 30 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one;2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one is sourced from PubChem (CID 157257587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).