N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-(4-acetamidopiperidin-1-yl)-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-[4-(ethylsulfonylamino)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide

C134H142N32O13S — CID 158183217

IUPACN-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-(4-acetamidopiperidin-1-yl)-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-[4-(ethylsulfonylamino)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide
SMILESCC(=O)NC1CCN(c2ccc(NC(=O)c3ccc(C)c(Oc4nc(-c5ccncc5)nc5c4cnn5C)c3)cc2C)CC1.CC(=O)NCC1CCN(c2ccc(NC(=O)c3ccc(C)c(Oc4nc(-c5ccncc5)nc5c4cnn5C)c3)cc2C)CC1.CCC(=O)NC1CCN(c2ccc(NC(=O)c3ccc(C)c(Oc4nc(-c5cccnc5)nc5c4cnn5C)c3)cc2C)CC1.CCS(=O)(=O)NC1CCN(c2ccc(NC(=O)c3ccc(C)c(Oc4nc(-c5cccnc5)nc5c4cnn5C)c3)cc2C)CC1
InChIInChI=1S/2C34H36N8O3.C33H36N8O4S.C33H34N8O3/c1-21-5-6-26(18-30(21)45-34-28-20-37-41(4)32(28)39-31(40-34)25-9-13-35-14-10-25)33(44)38-27-7-8-29(22(2)17-27)42-15-11-24(12-16-42)19-36-23(3)43;1-5-30(43)37-25-12-15-42(16-13-25)28-11-10-26(17-22(28)3)38-33(44)23-9-8-21(2)29(18-23)45-34-27-20-36-41(4)32(27)39-31(40-34)24-7-6-14-35-19-24;1-5-46(43,44)39-25-12-15-41(16-13-25)28-11-10-26(17-22(28)3)36-32(42)23-9-8-21(2)29(18-23)45-33-27-20-35-40(4)31(27)37-30(38-33)24-7-6-14-34-19-24;1-20-5-6-24(32(43)37-26-7-8-28(21(2)17-26)41-15-11-25(12-16-41)36-22(3)42)18-29(20)44-33-27-19-35-40(4)31(27)38-30(39-33)23-9-13-34-14-10-23/h5-10,13-14,17-18,20,24H,11-12,15-16,19H2,1-4H3,(H,36,43)(H,38,44);6-11,14,17-20,25H,5,12-13,15-16H2,1-4H3,(H,37,43)(H,38,44);6-11,14,17-20,25,39H,5,12-13,15-16H2,1-4H3,(H,36,42);5-10,13-14,17-19,25H,11-12,15-16H2,1-4H3,(H,36,42)(H,37,43)
InChIKeyFYVQMYHOZNCJER-UHFFFAOYSA-N
MW2440.89 g/mol
LogP21.21
Rot. Bonds32

About N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-(4-acetamidopiperidin-1-yl)-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-[4-(ethylsulfonylamino)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide

N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-(4-acetamidopiperidin-1-yl)-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-[4-(ethylsulfonylamino)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide (PubChem CID 158183217) has the molecular formula C134H142N32O13S and a molecular weight of 2440.89 g/mol. Its IUPAC name is N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-(4-acetamidopiperidin-1-yl)-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-[4-(ethylsulfonylamino)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide.

Molecular Properties

Compound NameN-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-(4-acetamidopiperidin-1-yl)-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-[4-(ethylsulfonylamino)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide
PubChem CID158183217
Molecular FormulaC134H142N32O13S
Molecular Weight2440.89 g/mol
Exact Mass2439.12
IUPAC NameN-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-(4-acetamidopiperidin-1-yl)-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-[4-(ethylsulfonylamino)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide
SMILESCC(=O)NC1CCN(c2ccc(NC(=O)c3ccc(C)c(Oc4nc(-c5ccncc5)nc5c4cnn5C)c3)cc2C)CC1.CC(=O)NCC1CCN(c2ccc(NC(=O)c3ccc(C)c(Oc4nc(-c5ccncc5)nc5c4cnn5C)c3)cc2C)CC1.CCC(=O)NC1CCN(c2ccc(NC(=O)c3ccc(C)c(Oc4nc(-c5cccnc5)nc5c4cnn5C)c3)cc2C)CC1.CCS(=O)(=O)NC1CCN(c2ccc(NC(=O)c3ccc(C)c(Oc4nc(-c5cccnc5)nc5c4cnn5C)c3)cc2C)CC1
InChIInChI=1S/2C34H36N8O3.C33H36N8O4S.C33H34N8O3/c1-21-5-6-26(18-30(21)45-34-28-20-37-41(4)32(28)39-31(40-34)25-9-13-35-14-10-25)33(44)38-27-7-8-29(22(2)17-27)42-15-11-24(12-16-42)19-36-23(3)43;1-5-30(43)37-25-12-15-42(16-13-25)28-11-10-26(17-22(28)3)38-33(44)23-9-8-21(2)29(18-23)45-34-27-20-36-41(4)32(27)39-31(40-34)24-7-6-14-35-19-24;1-5-46(43,44)39-25-12-15-41(16-13-25)28-11-10-26(17-22(28)3)36-32(42)23-9-8-21(2)29(18-23)45-33-27-20-35-40(4)31(27)37-30(38-33)24-7-6-14-34-19-24;1-20-5-6-24(32(43)37-26-7-8-28(21(2)17-26)41-15-11-25(12-16-41)36-22(3)42)18-29(20)44-33-27-19-35-40(4)31(27)38-30(39-33)23-9-13-34-14-10-23/h5-10,13-14,17-18,20,24H,11-12,15-16,19H2,1-4H3,(H,36,43)(H,38,44);6-11,14,17-20,25H,5,12-13,15-16H2,1-4H3,(H,37,43)(H,38,44);6-11,14,17-20,25,39H,5,12-13,15-16H2,1-4H3,(H,36,42);5-10,13-14,17-19,25H,11-12,15-16H2,1-4H3,(H,36,42)(H,37,43)
InChIKeyFYVQMYHOZNCJER-UHFFFAOYSA-N
XLogP21.21
TPSA525.71 Ų
H-Bond Donors8
H-Bond Acceptors37
Rotatable Bonds32
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002440.89
LogP ≤ 521.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-(4-acetamidopiperidin-1-yl)-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-[4-(ethylsulfonylamino)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-(4-acetamidopiperidin-1-yl)-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-[4-(ethylsulfonylamino)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?
The IUPAC name of N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-(4-acetamidopiperidin-1-yl)-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-[4-(ethylsulfonylamino)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide (CID 158183217) is N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-(4-acetamidopiperidin-1-yl)-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-[4-(ethylsulfonylamino)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide.
What is the SMILES notation for N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-(4-acetamidopiperidin-1-yl)-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-[4-(ethylsulfonylamino)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?
The canonical SMILES for N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-(4-acetamidopiperidin-1-yl)-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-[4-(ethylsulfonylamino)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide is CC(=O)NC1CCN(c2ccc(NC(=O)c3ccc(C)c(Oc4nc(-c5ccncc5)nc5c4cnn5C)c3)cc2C)CC1.CC(=O)NCC1CCN(c2ccc(NC(=O)c3ccc(C)c(Oc4nc(-c5ccncc5)nc5c4cnn5C)c3)cc2C)CC1.CCC(=O)NC1CCN(c2ccc(NC(=O)c3ccc(C)c(Oc4nc(-c5cccnc5)nc5c4cnn5C)c3)cc2C)CC1.CCS(=O)(=O)NC1CCN(c2ccc(NC(=O)c3ccc(C)c(Oc4nc(-c5cccnc5)nc5c4cnn5C)c3)cc2C)CC1.
What is the InChIKey of N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-(4-acetamidopiperidin-1-yl)-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-[4-(ethylsulfonylamino)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?
The InChIKey is FYVQMYHOZNCJER-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H36N8O3.C33H36N8O4S.C33H34N8O3/c1-21-5-6-26(18-30(21)45-34-28-20-37-41(4)32(28)39-31(40-34)25-9-13-35-14-10-25)33(44)38-27-7-8-29(22(2)17-27)42-15-11-24(12-16-42)19-36-23(3)43;1-5-30(43)37-25-12-15-42(16-13-25)28-11-10-26(17-22(28)3)38-33(44)23-9-8-21(2)29(18-23)45-34-27-20-36-41(4)32(27)39-31(40-34)24-7-6-14-35-19-24;1-5-46(43,44)39-25-12-15-41(16-13-25)28-11-10-26(17-22(28)3)36-32(42)23-9-8-21(2)29(18-23)45-33-27-20-35-40(4)31(27)37-30(38-33)24-7-6-14-34-19-24;1-20-5-6-24(32(43)37-26-7-8-28(21(2)17-26)41-15-11-25(12-16-41)36-22(3)42)18-29(20)44-33-27-19-35-40(4)31(27)38-30(39-33)23-9-13-34-14-10-23/h5-10,13-14,17-18,20,24H,11-12,15-16,19H2,1-4H3,(H,36,43)(H,38,44);6-11,14,17-20,25H,5,12-13,15-16H2,1-4H3,(H,37,43)(H,38,44);6-11,14,17-20,25,39H,5,12-13,15-16H2,1-4H3,(H,36,42);5-10,13-14,17-19,25H,11-12,15-16H2,1-4H3,(H,36,42)(H,37,43).
What are the key properties of N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-(4-acetamidopiperidin-1-yl)-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-[4-(ethylsulfonylamino)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?
N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-(4-acetamidopiperidin-1-yl)-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-[4-(ethylsulfonylamino)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide has a molecular weight of 2440.89 g/mol, XLogP of 21.21, 32 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-(4-acetamidopiperidin-1-yl)-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;N-[4-[4-(ethylsulfonylamino)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[4-(propanoylamino)piperidin-1-yl]phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide is sourced from PubChem (CID 158183217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).