3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;2,2,3,3,5,5,6,6-octadeuterio-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;5-propan-2-yloxy-3-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole

C125H153FN28O8 — CID 157245089

IUPAC3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;2,2,3,3,5,5,6,6-octadeuterio-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;5-propan-2-yloxy-3-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole
SMILESCC(C)Oc1ccc2c(c1)C(c1cc(N3CCN(C4CC4)CC3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCN(CCF)CC3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCNC4(CC4)C3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCOCC3C)ncn1)=NC2.CCCN1CCN(c2cc(C3=NCc4ccc(OC(C)C)cc43)ncn2)CC1.[2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(c2cc(C3=NCc4ccc(OC(C)C)cc43)ncn2)C1([2H])[2H]
InChIInChI=1S/C22H27N5O.C22H29N5O.C21H26FN5O.C21H25N5O.C20H24N4O2.C19H22N4O2/c1-15(2)28-18-6-3-16-13-23-22(19(16)11-18)20-12-21(25-14-24-20)27-9-7-26(8-10-27)17-4-5-17;1-4-7-26-8-10-27(11-9-26)21-13-20(24-15-25-21)22-19-12-18(28-16(2)3)6-5-17(19)14-23-22;1-15(2)28-17-4-3-16-13-23-21(18(16)11-17)19-12-20(25-14-24-19)27-9-7-26(6-5-22)8-10-27;1-14(2)27-16-4-3-15-11-22-20(17(15)9-16)18-10-19(24-13-23-18)26-8-7-25-21(12-26)5-6-21;1-13(2)26-16-5-4-15-10-21-20(17(15)8-16)18-9-19(23-12-22-18)24-6-7-25-11-14(24)3;1-13(2)25-15-4-3-14-11-20-19(16(14)9-15)17-10-18(22-12-21-17)23-5-7-24-8-6-23/h3,6,11-12,14-15,17H,4-5,7-10,13H2,1-2H3;5-6,12-13,15-16H,4,7-11,14H2,1-3H3;3-4,11-12,14-15H,5-10,13H2,1-2H3;3-4,9-10,13-14,25H,5-8,11-12H2,1-2H3;4-5,8-9,12-14H,6-7,10-11H2,1-3H3;3-4,9-10,12-13H,5-8,11H2,1-2H3/i;;;;;5D2,6D2,7D2,8D2
InChIKeyAVQZADUKGXXEKE-TWGHYEGESA-N
MW2202.83 g/mol
LogP16.60
Rot. Bonds29

About 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;2,2,3,3,5,5,6,6-octadeuterio-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;5-propan-2-yloxy-3-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole

3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;2,2,3,3,5,5,6,6-octadeuterio-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;5-propan-2-yloxy-3-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole (PubChem CID 157245089) has the molecular formula C125H153FN28O8 and a molecular weight of 2202.83 g/mol. Its IUPAC name is 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;2,2,3,3,5,5,6,6-octadeuterio-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;5-propan-2-yloxy-3-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole.

Molecular Properties

Compound Name3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;2,2,3,3,5,5,6,6-octadeuterio-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;5-propan-2-yloxy-3-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole
PubChem CID157245089
Molecular FormulaC125H153FN28O8
Molecular Weight2202.83 g/mol
Exact Mass2201.29
IUPAC Name3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;2,2,3,3,5,5,6,6-octadeuterio-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;5-propan-2-yloxy-3-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole
SMILESCC(C)Oc1ccc2c(c1)C(c1cc(N3CCN(C4CC4)CC3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCN(CCF)CC3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCNC4(CC4)C3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCOCC3C)ncn1)=NC2.CCCN1CCN(c2cc(C3=NCc4ccc(OC(C)C)cc43)ncn2)CC1.[2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(c2cc(C3=NCc4ccc(OC(C)C)cc43)ncn2)C1([2H])[2H]
InChIInChI=1S/C22H27N5O.C22H29N5O.C21H26FN5O.C21H25N5O.C20H24N4O2.C19H22N4O2/c1-15(2)28-18-6-3-16-13-23-22(19(16)11-18)20-12-21(25-14-24-20)27-9-7-26(8-10-27)17-4-5-17;1-4-7-26-8-10-27(11-9-26)21-13-20(24-15-25-21)22-19-12-18(28-16(2)3)6-5-17(19)14-23-22;1-15(2)28-17-4-3-16-13-23-21(18(16)11-17)19-12-20(25-14-24-19)27-9-7-26(6-5-22)8-10-27;1-14(2)27-16-4-3-15-11-22-20(17(15)9-16)18-10-19(24-13-23-18)26-8-7-25-21(12-26)5-6-21;1-13(2)26-16-5-4-15-10-21-20(17(15)8-16)18-9-19(23-12-22-18)24-6-7-25-11-14(24)3;1-13(2)25-15-4-3-14-11-20-19(16(14)9-15)17-10-18(22-12-21-17)23-5-7-24-8-6-23/h3,6,11-12,14-15,17H,4-5,7-10,13H2,1-2H3;5-6,12-13,15-16H,4,7-11,14H2,1-3H3;3-4,11-12,14-15H,5-10,13H2,1-2H3;3-4,9-10,13-14,25H,5-8,11-12H2,1-2H3;4-5,8-9,12-14H,6-7,10-11H2,1-3H3;3-4,9-10,12-13H,5-8,11H2,1-2H3/i;;;;;5D2,6D2,7D2,8D2
InChIKeyAVQZADUKGXXEKE-TWGHYEGESA-N
XLogP16.60
TPSA343.87 Ų
H-Bond Donors1
H-Bond Acceptors36
Rotatable Bonds29
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002202.83
LogP ≤ 516.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1036

Analyze 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;2,2,3,3,5,5,6,6-octadeuterio-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;5-propan-2-yloxy-3-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;2,2,3,3,5,5,6,6-octadeuterio-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;5-propan-2-yloxy-3-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole?
The IUPAC name of 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;2,2,3,3,5,5,6,6-octadeuterio-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;5-propan-2-yloxy-3-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole (CID 157245089) is 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;2,2,3,3,5,5,6,6-octadeuterio-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;5-propan-2-yloxy-3-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole.
What is the SMILES notation for 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;2,2,3,3,5,5,6,6-octadeuterio-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;5-propan-2-yloxy-3-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole?
The canonical SMILES for 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;2,2,3,3,5,5,6,6-octadeuterio-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;5-propan-2-yloxy-3-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole is CC(C)Oc1ccc2c(c1)C(c1cc(N3CCN(C4CC4)CC3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCN(CCF)CC3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCNC4(CC4)C3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCOCC3C)ncn1)=NC2.CCCN1CCN(c2cc(C3=NCc4ccc(OC(C)C)cc43)ncn2)CC1.[2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(c2cc(C3=NCc4ccc(OC(C)C)cc43)ncn2)C1([2H])[2H].
What is the InChIKey of 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;2,2,3,3,5,5,6,6-octadeuterio-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;5-propan-2-yloxy-3-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole?
The InChIKey is AVQZADUKGXXEKE-TWGHYEGESA-N. The full InChI is InChI=1S/C22H27N5O.C22H29N5O.C21H26FN5O.C21H25N5O.C20H24N4O2.C19H22N4O2/c1-15(2)28-18-6-3-16-13-23-22(19(16)11-18)20-12-21(25-14-24-20)27-9-7-26(8-10-27)17-4-5-17;1-4-7-26-8-10-27(11-9-26)21-13-20(24-15-25-21)22-19-12-18(28-16(2)3)6-5-17(19)14-23-22;1-15(2)28-17-4-3-16-13-23-21(18(16)11-17)19-12-20(25-14-24-19)27-9-7-26(6-5-22)8-10-27;1-14(2)27-16-4-3-15-11-22-20(17(15)9-16)18-10-19(24-13-23-18)26-8-7-25-21(12-26)5-6-21;1-13(2)26-16-5-4-15-10-21-20(17(15)8-16)18-9-19(23-12-22-18)24-6-7-25-11-14(24)3;1-13(2)25-15-4-3-14-11-20-19(16(14)9-15)17-10-18(22-12-21-17)23-5-7-24-8-6-23/h3,6,11-12,14-15,17H,4-5,7-10,13H2,1-2H3;5-6,12-13,15-16H,4,7-11,14H2,1-3H3;3-4,11-12,14-15H,5-10,13H2,1-2H3;3-4,9-10,13-14,25H,5-8,11-12H2,1-2H3;4-5,8-9,12-14H,6-7,10-11H2,1-3H3;3-4,9-10,12-13H,5-8,11H2,1-2H3/i;;;;;5D2,6D2,7D2,8D2.
What are the key properties of 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;2,2,3,3,5,5,6,6-octadeuterio-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;5-propan-2-yloxy-3-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole?
3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;2,2,3,3,5,5,6,6-octadeuterio-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;5-propan-2-yloxy-3-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole has a molecular weight of 2202.83 g/mol, XLogP of 16.60, 29 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;2,2,3,3,5,5,6,6-octadeuterio-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;5-propan-2-yloxy-3-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole is sourced from PubChem (CID 157245089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).