3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;(2R,6S)-4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine;4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-2-one;5-(2-methoxyethoxy)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole

C121H144F2N28O16S — CID 161343169

IUPAC3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;(2R,6S)-4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine;4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-2-one;5-(2-methoxyethoxy)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole
SMILESCOCCOc1ccc2c(c1)C(c1cc(N3CCN(C)CC3)ncn1)=NC2.COCCOc1ccc2c(c1)C(c1cc(N3CCN(C4CC4)CC3)ncn1)=NC2.COCCOc1ccc2c(c1)C(c1cc(N3CCN(S(C)(=O)=O)CC3)ncn1)=NC2.COCCOc1ccc2c(c1)C(c1cc(N3CCNC(=O)C3)ncn1)=NC2.COCCOc1ccc2c(c1)C(c1cc(N3C[C@@H](C)O[C@@H](C)C3)ncn1)=NC2.COCCOc1ccc2c(c1)C(c1cc(N3C[C@H](F)[C@@H](F)C3)ncn1)=NC2
InChIInChI=1S/C22H27N5O2.C21H26N4O3.C20H25N5O4S.C20H25N5O2.C19H20F2N4O2.C19H21N5O3/c1-28-10-11-29-18-5-2-16-14-23-22(19(16)12-18)20-13-21(25-15-24-20)27-8-6-26(7-9-27)17-3-4-17;1-14-11-25(12-15(2)28-14)20-9-19(23-13-24-20)21-18-8-17(27-7-6-26-3)5-4-16(18)10-22-21;1-28-9-10-29-16-4-3-15-13-21-20(17(15)11-16)18-12-19(23-14-22-18)24-5-7-25(8-6-24)30(2,26)27;1-24-5-7-25(8-6-24)19-12-18(22-14-23-19)20-17-11-16(27-10-9-26-2)4-3-15(17)13-21-20;1-26-4-5-27-13-3-2-12-8-22-19(14(12)6-13)17-7-18(24-11-23-17)25-9-15(20)16(21)10-25;1-26-6-7-27-14-3-2-13-10-21-19(15(13)8-14)16-9-17(23-12-22-16)24-5-4-20-18(25)11-24/h2,5,12-13,15,17H,3-4,6-11,14H2,1H3;4-5,8-9,13-15H,6-7,10-12H2,1-3H3;3-4,11-12,14H,5-10,13H2,1-2H3;3-4,11-12,14H,5-10,13H2,1-2H3;2-3,6-7,11,15-16H,4-5,8-10H2,1H3;2-3,8-9,12H,4-7,10-11H2,1H3,(H,20,25)/t;14-,15+;;;15-,16-;/m....0./s1
InChIKeyVMYDPKBMBIDSCP-UZYDZNEWSA-N
MW2316.73 g/mol
LogP10.28
Rot. Bonds38

About 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;(2R,6S)-4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine;4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-2-one;5-(2-methoxyethoxy)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole

3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;(2R,6S)-4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine;4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-2-one;5-(2-methoxyethoxy)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole (PubChem CID 161343169) has the molecular formula C121H144F2N28O16S and a molecular weight of 2316.73 g/mol. Its IUPAC name is 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;(2R,6S)-4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine;4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-2-one;5-(2-methoxyethoxy)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole.

Molecular Properties

Compound Name3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;(2R,6S)-4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine;4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-2-one;5-(2-methoxyethoxy)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole
PubChem CID161343169
Molecular FormulaC121H144F2N28O16S
Molecular Weight2316.73 g/mol
Exact Mass2315.10
IUPAC Name3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;(2R,6S)-4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine;4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-2-one;5-(2-methoxyethoxy)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole
SMILESCOCCOc1ccc2c(c1)C(c1cc(N3CCN(C)CC3)ncn1)=NC2.COCCOc1ccc2c(c1)C(c1cc(N3CCN(C4CC4)CC3)ncn1)=NC2.COCCOc1ccc2c(c1)C(c1cc(N3CCN(S(C)(=O)=O)CC3)ncn1)=NC2.COCCOc1ccc2c(c1)C(c1cc(N3CCNC(=O)C3)ncn1)=NC2.COCCOc1ccc2c(c1)C(c1cc(N3C[C@@H](C)O[C@@H](C)C3)ncn1)=NC2.COCCOc1ccc2c(c1)C(c1cc(N3C[C@H](F)[C@@H](F)C3)ncn1)=NC2
InChIInChI=1S/C22H27N5O2.C21H26N4O3.C20H25N5O4S.C20H25N5O2.C19H20F2N4O2.C19H21N5O3/c1-28-10-11-29-18-5-2-16-14-23-22(19(16)12-18)20-13-21(25-15-24-20)27-8-6-26(7-9-27)17-3-4-17;1-14-11-25(12-15(2)28-14)20-9-19(23-13-24-20)21-18-8-17(27-7-6-26-3)5-4-16(18)10-22-21;1-28-9-10-29-16-4-3-15-13-21-20(17(15)11-16)18-12-19(23-14-22-18)24-5-7-25(8-6-24)30(2,26)27;1-24-5-7-25(8-6-24)19-12-18(22-14-23-19)20-17-11-16(27-10-9-26-2)4-3-15(17)13-21-20;1-26-4-5-27-13-3-2-12-8-22-19(14(12)6-13)17-7-18(24-11-23-17)25-9-15(20)16(21)10-25;1-26-6-7-27-14-3-2-13-10-21-19(15(13)8-14)16-9-17(23-12-22-16)24-5-4-20-18(25)11-24/h2,5,12-13,15,17H,3-4,6-11,14H2,1H3;4-5,8-9,13-15H,6-7,10-12H2,1-3H3;3-4,11-12,14H,5-10,13H2,1-2H3;3-4,11-12,14H,5-10,13H2,1-2H3;2-3,6-7,11,15-16H,4-5,8-10H2,1H3;2-3,8-9,12H,4-7,10-11H2,1H3,(H,20,25)/t;14-,15+;;;15-,16-;/m....0./s1
InChIKeyVMYDPKBMBIDSCP-UZYDZNEWSA-N
XLogP10.28
TPSA441.23 Ų
H-Bond Donors1
H-Bond Acceptors42
Rotatable Bonds38
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002316.73
LogP ≤ 510.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;(2R,6S)-4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine;4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-2-one;5-(2-methoxyethoxy)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-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-(2-methoxyethoxy)-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;(2R,6S)-4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine;4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-2-one;5-(2-methoxyethoxy)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole?
The IUPAC name of 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;(2R,6S)-4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine;4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-2-one;5-(2-methoxyethoxy)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole (CID 161343169) is 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;(2R,6S)-4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine;4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-2-one;5-(2-methoxyethoxy)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole.
What is the SMILES notation for 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;(2R,6S)-4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine;4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-2-one;5-(2-methoxyethoxy)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole?
The canonical SMILES for 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;(2R,6S)-4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine;4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-2-one;5-(2-methoxyethoxy)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole is COCCOc1ccc2c(c1)C(c1cc(N3CCN(C)CC3)ncn1)=NC2.COCCOc1ccc2c(c1)C(c1cc(N3CCN(C4CC4)CC3)ncn1)=NC2.COCCOc1ccc2c(c1)C(c1cc(N3CCN(S(C)(=O)=O)CC3)ncn1)=NC2.COCCOc1ccc2c(c1)C(c1cc(N3CCNC(=O)C3)ncn1)=NC2.COCCOc1ccc2c(c1)C(c1cc(N3C[C@@H](C)O[C@@H](C)C3)ncn1)=NC2.COCCOc1ccc2c(c1)C(c1cc(N3C[C@H](F)[C@@H](F)C3)ncn1)=NC2.
What is the InChIKey of 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;(2R,6S)-4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine;4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-2-one;5-(2-methoxyethoxy)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole?
The InChIKey is VMYDPKBMBIDSCP-UZYDZNEWSA-N. The full InChI is InChI=1S/C22H27N5O2.C21H26N4O3.C20H25N5O4S.C20H25N5O2.C19H20F2N4O2.C19H21N5O3/c1-28-10-11-29-18-5-2-16-14-23-22(19(16)12-18)20-13-21(25-15-24-20)27-8-6-26(7-9-27)17-3-4-17;1-14-11-25(12-15(2)28-14)20-9-19(23-13-24-20)21-18-8-17(27-7-6-26-3)5-4-16(18)10-22-21;1-28-9-10-29-16-4-3-15-13-21-20(17(15)11-16)18-12-19(23-14-22-18)24-5-7-25(8-6-24)30(2,26)27;1-24-5-7-25(8-6-24)19-12-18(22-14-23-19)20-17-11-16(27-10-9-26-2)4-3-15(17)13-21-20;1-26-4-5-27-13-3-2-12-8-22-19(14(12)6-13)17-7-18(24-11-23-17)25-9-15(20)16(21)10-25;1-26-6-7-27-14-3-2-13-10-21-19(15(13)8-14)16-9-17(23-12-22-16)24-5-4-20-18(25)11-24/h2,5,12-13,15,17H,3-4,6-11,14H2,1H3;4-5,8-9,13-15H,6-7,10-12H2,1-3H3;3-4,11-12,14H,5-10,13H2,1-2H3;3-4,11-12,14H,5-10,13H2,1-2H3;2-3,6-7,11,15-16H,4-5,8-10H2,1H3;2-3,8-9,12H,4-7,10-11H2,1H3,(H,20,25)/t;14-,15+;;;15-,16-;/m....0./s1.
What are the key properties of 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;(2R,6S)-4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine;4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-2-one;5-(2-methoxyethoxy)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole?
3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;(2R,6S)-4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine;4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-2-one;5-(2-methoxyethoxy)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole has a molecular weight of 2316.73 g/mol, XLogP of 10.28, 38 rotatable bonds, 1 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(2-methoxyethoxy)-1H-isoindole;(2R,6S)-4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine;4-[6-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-2-one;5-(2-methoxyethoxy)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole is sourced from PubChem (CID 161343169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).