2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

C30H38N6O3 — CID 25124078

IUPAC2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCNc2ncccn2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C30H38N6O3/c1-4-34-16-18-35(19-17-34)26-9-5-8-23-24(26)21-36(29(23)37)25(10-6-13-31-30-32-14-7-15-33-30)22-11-12-27(38-2)28(20-22)39-3/h5,7-9,11-12,14-15,20,25H,4,6,10,13,16-19,21H2,1-3H3,(H,31,32,33)/t25-/m1/s1
InChIKeyHMQZNNGISOGOHO-RUZDIDTESA-N
MW530.67 g/mol
LogP4.23
Rot. Bonds11

About 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 25124078) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
PubChem CID25124078
Molecular FormulaC30H38N6O3
Molecular Weight530.67 g/mol
Exact Mass530.30
IUPAC Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCNc2ncccn2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C30H38N6O3/c1-4-34-16-18-35(19-17-34)26-9-5-8-23-24(26)21-36(29(23)37)25(10-6-13-31-30-32-14-7-15-33-30)22-11-12-27(38-2)28(20-22)39-3/h5,7-9,11-12,14-15,20,25H,4,6,10,13,16-19,21H2,1-3H3,(H,31,32,33)/t25-/m1/s1
InChIKeyHMQZNNGISOGOHO-RUZDIDTESA-N
XLogP4.23
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 25124078) is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN([C@H](CCCNc2ncccn2)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The InChIKey is HMQZNNGISOGOHO-RUZDIDTESA-N. The full InChI is InChI=1S/C30H38N6O3/c1-4-34-16-18-35(19-17-34)26-9-5-8-23-24(26)21-36(29(23)37)25(10-6-13-31-30-32-14-7-15-33-30)22-11-12-27(38-2)28(20-22)39-3/h5,7-9,11-12,14-15,20,25H,4,6,10,13,16-19,21H2,1-3H3,(H,31,32,33)/t25-/m1/s1.
What are the key properties of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 530.67 g/mol, XLogP of 4.23, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 25124078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).