1-[3-[[6-[2-(2-iodoanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C20H22IN7O — CID 70878541

IUPAC1-[3-[[6-[2-(2-iodoanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1cc(-n2ccnc2Nc2ccccc2I)ncn1
InChIInChI=1S/C20H22IN7O/c21-15-5-1-2-6-16(15)26-20-23-9-12-28(20)18-13-17(24-14-25-18)22-8-4-11-27-10-3-7-19(27)29/h1-2,5-6,9,12-14H,3-4,7-8,10-11H2,(H,23,26)(H,22,24,25)
InChIKeyHGIFMIWRIWZIQF-UHFFFAOYSA-N
MW503.35 g/mol
LogP3.43
Rot. Bonds8

About 1-[3-[[6-[2-(2-iodoanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[6-[2-(2-iodoanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 70878541) has the molecular formula C20H22IN7O and a molecular weight of 503.35 g/mol. Its IUPAC name is 1-[3-[[6-[2-(2-iodoanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[6-[2-(2-iodoanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
PubChem CID70878541
Molecular FormulaC20H22IN7O
Molecular Weight503.35 g/mol
Exact Mass503.09
IUPAC Name1-[3-[[6-[2-(2-iodoanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1cc(-n2ccnc2Nc2ccccc2I)ncn1
InChIInChI=1S/C20H22IN7O/c21-15-5-1-2-6-16(15)26-20-23-9-12-28(20)18-13-17(24-14-25-18)22-8-4-11-27-10-3-7-19(27)29/h1-2,5-6,9,12-14H,3-4,7-8,10-11H2,(H,23,26)(H,22,24,25)
InChIKeyHGIFMIWRIWZIQF-UHFFFAOYSA-N
XLogP3.43
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.35
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[6-[2-(2-chloroanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 11517174
1-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117093882
1-[3-[[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117091420
1-[3-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117079166
1-[3-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117083786
1-[3-[[2-amino-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117081350
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridine-4-carboxamide
CID 117094373
1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one
CID 166204581
1-[2-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]ethyl]piperidin-2-one
CID 131945132
N-(4-iodo-3-pyridin-2-ylphenyl)-6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridine-3-carboxamide
CID 67475642
1-[3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one
CID 4684625
1-[3-[(8-anilino-7H-purin-6-yl)amino]propyl]pyrrolidin-2-one
CID 117091724

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-[2-(2-iodoanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[6-[2-(2-iodoanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 70878541) is 1-[3-[[6-[2-(2-iodoanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[6-[2-(2-iodoanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[6-[2-(2-iodoanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1cc(-n2ccnc2Nc2ccccc2I)ncn1.
What is the InChIKey of 1-[3-[[6-[2-(2-iodoanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is HGIFMIWRIWZIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22IN7O/c21-15-5-1-2-6-16(15)26-20-23-9-12-28(20)18-13-17(24-14-25-18)22-8-4-11-27-10-3-7-19(27)29/h1-2,5-6,9,12-14H,3-4,7-8,10-11H2,(H,23,26)(H,22,24,25).
What are the key properties of 1-[3-[[6-[2-(2-iodoanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[6-[2-(2-iodoanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 503.35 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-[2-(2-iodoanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 70878541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).