3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine

C84H80N20OS — CID 158730475

IUPAC3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESCc1ccsc1C(c1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1.Cc1noc(C)c1C(c1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1.c1ccc(C(c2ccc3cc[nH]c3c2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1
InChIInChI=1S/C30H27N7.C27H27N7O.C27H26N6S/c1-3-7-23(8-4-1)28(24-12-11-22-13-14-31-27(22)19-24)35-15-17-36(18-16-35)29-26-20-34-37(30(26)33-21-32-29)25-9-5-2-6-10-25;1-19-24(20(2)35-31-19)25(21-9-5-3-6-10-21)32-13-15-33(16-14-32)26-23-17-30-34(27(23)29-18-28-26)22-11-7-4-8-12-22;1-20-12-17-34-25(20)24(21-8-4-2-5-9-21)31-13-15-32(16-14-31)26-23-18-30-33(27(23)29-19-28-26)22-10-6-3-7-11-22/h1-14,19-21,28,31H,15-18H2;3-12,17-18,25H,13-16H2,1-2H3;2-12,17-19,24H,13-16H2,1H3
InChIKeyILAOUEGLXCXIQX-UHFFFAOYSA-N
MW1417.77 g/mol
LogP14.64
Rot. Bonds15

About 3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine

3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine (PubChem CID 158730475) has the molecular formula C84H80N20OS and a molecular weight of 1417.77 g/mol. Its IUPAC name is 3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
PubChem CID158730475
Molecular FormulaC84H80N20OS
Molecular Weight1417.77 g/mol
Exact Mass1416.65
IUPAC Name3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESCc1ccsc1C(c1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1.Cc1noc(C)c1C(c1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1.c1ccc(C(c2ccc3cc[nH]c3c2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1
InChIInChI=1S/C30H27N7.C27H27N7O.C27H26N6S/c1-3-7-23(8-4-1)28(24-12-11-22-13-14-31-27(22)19-24)35-15-17-36(18-16-35)29-26-20-34-37(30(26)33-21-32-29)25-9-5-2-6-10-25;1-19-24(20(2)35-31-19)25(21-9-5-3-6-10-21)32-13-15-33(16-14-32)26-23-17-30-34(27(23)29-18-28-26)22-11-7-4-8-12-22;1-20-12-17-34-25(20)24(21-8-4-2-5-9-21)31-13-15-32(16-14-31)26-23-18-30-33(27(23)29-19-28-26)22-10-6-3-7-11-22/h1-14,19-21,28,31H,15-18H2;3-12,17-18,25H,13-16H2,1-2H3;2-12,17-19,24H,13-16H2,1H3
InChIKeyILAOUEGLXCXIQX-UHFFFAOYSA-N
XLogP14.64
TPSA192.06 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001417.77
LogP ≤ 514.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Analyze 3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine with MolForge

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Related Compounds

3,5-Dimethyl-4-[(3-methyl-2-thienyl)-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]isoxazole
CID 3011490
3-tert-butyl-1-benzothiophene;3-tert-butyl-1,2-benzoxazole;3-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;4-tert-butylisoquinoline;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;3-tert-butyl-1H-pyrrolo[2,3-c]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine
CID 157117987
3-tert-butyl-2,1-benzoxazole;5-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2-methylimidazo[1,2-a]pyridine;5-tert-butyl-6-methylimidazo[2,1-b][1,3]thiazole;4-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-4H-thieno[3,2-b]pyrrole;5-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;decakis(2,2-dimethylpropane);ethane;imidazo[1,5-a]pyridine;tris(1H-indene);3H-indole;indolizine;1H-isoindole;2-methyl-3H-indole;bis(pyrazolo[1,5-a]pyridine)
CID 157130056
3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole
CID 157412162
3-tert-butyl-1-benzothiophene;3-tert-butyl-1,2-benzoxazole;1-tert-butyl-2,3-dihydroindole;3-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;4-tert-butylisoquinoline;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;3-tert-butyl-1H-pyrrolo[2,3-c]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine
CID 157875085
1-[2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 158039978
2-tert-butyl-1H-benzimidazole;2-tert-butyl-3H-imidazo[4,5-c]pyridine;bis(4-tert-butyl-1H-indene);1-tert-butylpyrazolo[4,5-c]pyridine;1-tert-butylpyrazolo[5,4-c]pyridine;1-tert-butyl-3H-pyrrolo[3,4-c]pyridine;3-tert-butyl-1H-pyrrolo[3,4-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazole;1-tert-butyl-4,5,6,7-tetrahydroindazole;3-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole;3-tert-butyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine;1-tert-butyl-4,5,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyrazine;2-propan-2-yl-7H-cyclopenta[b]pyridine;2-propan-2-ylpyrazolo[3,4-c]pyridine;2-propan-2-ylpyrazolo[4,3-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydroindazole;3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazine
CID 158333993
bis(5,6-di(propan-2-yl)-2,1-benzothiazole);5,6-di(propan-2-yl)-2-benzothiophene;5,6-di(propan-2-yl)-2,1-benzoxazole;bis(6,7-di(propan-2-yl)imidazo[1,2-a]pyridine);bis(6,7-di(propan-2-yl)imidazo[1,5-a]pyridine);6,7-di(propan-2-yl)indolizine;bis(6,7-di(propan-2-yl)isoquinoline);2,3-di(propan-2-yl)naphthalene;bis(6,7-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine);methane;bis(5-[(Z)-4-methyl-3-methylidene-2-propan-2-ylpent-1-enyl]-1H-imidazole);bis(5-[(Z)-4-methyl-3-methylidene-2-propan-2-ylpent-1-enyl]-1H-pyrazole);2-[(Z)-4-methyl-3-methylidene-2-propan-2-ylpent-1-enyl]-1H-pyrrole;bis(4-[(Z)-4-methyl-3-methylidene-2-propan-2-ylpent-1-enyl]-2H-triazole)
CID 158400650
1H-benzimidazole;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;ethane;1H-indazole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline
CID 158662202
3-tert-butyl-2,1-benzoxazole;5-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2-methylimidazo[1,2-a]pyridine;5-tert-butyl-6-methylimidazo[2,1-b][1,3]thiazole;4-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-4H-thieno[3,2-b]pyrrole;5-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;dodecakis(2,2-dimethylpropane);ethane;imidazo[1,5-a]pyridine;tris(1H-indene);3H-indole;indolizine;1H-isoindole;2-methyl-3H-indole;bis(pyrazolo[1,5-a]pyridine);quinoline
CID 159097607
5-cyclohexyl-N-(2-ethylpyrazol-3-yl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-cyclohexyl-3-(1-methylpyrazol-4-yl)-N-(4-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-5-methyl-1,2-oxazol-3-amine;N-[5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,3,4-thiadiazol-2-amine;5-cyclohexyl-3-(1-methylpyrazol-4-yl)-N-[5-(2,3,4,5-tetrahydropyridin-6-yl)-2-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 159147606
3-tert-butyl-1-benzothiophene;3-tert-butyl-1,2-benzoxazole;1-tert-butyl-2,3-dihydroindole;3-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;4-tert-butylisoquinoline;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine
CID 159155039

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine (CID 158730475) is 3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine is Cc1ccsc1C(c1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1.Cc1noc(C)c1C(c1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1.c1ccc(C(c2ccc3cc[nH]c3c2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1.
What is the InChIKey of 3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The InChIKey is ILAOUEGLXCXIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7.C27H27N7O.C27H26N6S/c1-3-7-23(8-4-1)28(24-12-11-22-13-14-31-27(22)19-24)35-15-17-36(18-16-35)29-26-20-34-37(30(26)33-21-32-29)25-9-5-2-6-10-25;1-19-24(20(2)35-31-19)25(21-9-5-3-6-10-21)32-13-15-33(16-14-32)26-23-17-30-34(27(23)29-18-28-26)22-11-7-4-8-12-22;1-20-12-17-34-25(20)24(21-8-4-2-5-9-21)31-13-15-32(16-14-31)26-23-18-30-33(27(23)29-19-28-26)22-10-6-3-7-11-22/h1-14,19-21,28,31H,15-18H2;3-12,17-18,25H,13-16H2,1-2H3;2-12,17-19,24H,13-16H2,1H3.
What are the key properties of 3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine has a molecular weight of 1417.77 g/mol, XLogP of 14.64, 15 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 158730475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).