2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione

C36H40N6O4 — CID 58295921

IUPAC2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc([C@@H](CCCNc2ncccn2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C36H40N6O4/c1-25(26-10-5-4-6-11-26)40-20-22-41(23-21-40)30-13-7-12-28-33(30)35(44)42(34(28)43)29(14-8-17-37-36-38-18-9-19-39-36)27-15-16-31(45-2)32(24-27)46-3/h4-7,9-13,15-16,18-19,24-25,29H,8,14,17,20-23H2,1-3H3,(H,37,38,39)/t25-,29-/m1/s1
InChIKeyZSTGGHMJQBESCV-VAVYLYDRSA-N
MW620.75 g/mol
LogP5.61
Rot. Bonds12

About 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 58295921) has the molecular formula C36H40N6O4 and a molecular weight of 620.75 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
PubChem CID58295921
Molecular FormulaC36H40N6O4
Molecular Weight620.75 g/mol
Exact Mass620.31
IUPAC Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc([C@@H](CCCNc2ncccn2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C36H40N6O4/c1-25(26-10-5-4-6-11-26)40-20-22-41(23-21-40)30-13-7-12-28-33(30)35(44)42(34(28)43)29(14-8-17-37-36-38-18-9-19-39-36)27-15-16-31(45-2)32(24-27)46-3/h4-7,9-13,15-16,18-19,24-25,29H,8,14,17,20-23H2,1-3H3,(H,37,38,39)/t25-,29-/m1/s1
InChIKeyZSTGGHMJQBESCV-VAVYLYDRSA-N
XLogP5.61
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione (CID 58295921) is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione is COc1ccc([C@@H](CCCNc2ncccn2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is ZSTGGHMJQBESCV-VAVYLYDRSA-N. The full InChI is InChI=1S/C36H40N6O4/c1-25(26-10-5-4-6-11-26)40-20-22-41(23-21-40)30-13-7-12-28-33(30)35(44)42(34(28)43)29(14-8-17-37-36-38-18-9-19-39-36)27-15-16-31(45-2)32(24-27)46-3/h4-7,9-13,15-16,18-19,24-25,29H,8,14,17,20-23H2,1-3H3,(H,37,38,39)/t25-,29-/m1/s1.
What are the key properties of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 620.75 g/mol, XLogP of 5.61, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 58295921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).