4-[[4-amino-5-(5-chloropent-1-ynyl)pyrimidin-2-yl]amino]benzonitrile

C16H14ClN5 — CID 134527293

IUPAC4-[[4-amino-5-(5-chloropent-1-ynyl)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncc(C#CCCCCl)c(N)n2)cc1
InChIInChI=1S/C16H14ClN5/c17-9-3-1-2-4-13-11-20-16(22-15(13)19)21-14-7-5-12(10-18)6-8-14/h5-8,11H,1,3,9H2,(H3,19,20,21,22)
InChIKeyGAIFMALUDLKKJQ-UHFFFAOYSA-N
MW311.78 g/mol
LogP3.04
Rot. Bonds4

About 4-[[4-amino-5-(5-chloropent-1-ynyl)pyrimidin-2-yl]amino]benzonitrile

4-[[4-amino-5-(5-chloropent-1-ynyl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 134527293) has the molecular formula C16H14ClN5 and a molecular weight of 311.78 g/mol. Its IUPAC name is 4-[[4-amino-5-(5-chloropent-1-ynyl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-5-(5-chloropent-1-ynyl)pyrimidin-2-yl]amino]benzonitrile
PubChem CID134527293
Molecular FormulaC16H14ClN5
Molecular Weight311.78 g/mol
Exact Mass311.09
IUPAC Name4-[[4-amino-5-(5-chloropent-1-ynyl)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncc(C#CCCCCl)c(N)n2)cc1
InChIInChI=1S/C16H14ClN5/c17-9-3-1-2-4-13-11-20-16(22-15(13)19)21-14-7-5-12(10-18)6-8-14/h5-8,11H,1,3,9H2,(H3,19,20,21,22)
InChIKeyGAIFMALUDLKKJQ-UHFFFAOYSA-N
XLogP3.04
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[5-[4-anilino-2-(4-cyanoanilino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide
CID 145232326
4-[(4-amino-5-cyanopyrimidin-2-yl)amino]benzenesulfonyl fluoride
CID 22393274
4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzonitrile
CID 80760660
4-[[5-(5-aminopent-1-ynyl)-4-(propylamino)pyrimidin-2-yl]amino]benzonitrile;4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzonitrile
CID 158718491
4-[[5-(5-aminopent-1-ynyl)-4-(propylamino)pyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate;dihydrochloride
CID 159687507
N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
CID 90053411
N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(4-fluoroanilino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 123327666
(2S)-N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]-methylamino]propanamide
CID 122500035
(E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-pyrrolidin-1-ylpyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 90051776
N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(cyclopropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 123660643
(E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(2-methoxyethylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 90053499
4-[[4-(ethylamino)-5-iodopyrimidin-2-yl]amino]benzonitrile
CID 90052289

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(5-chloropent-1-ynyl)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-amino-5-(5-chloropent-1-ynyl)pyrimidin-2-yl]amino]benzonitrile (CID 134527293) is 4-[[4-amino-5-(5-chloropent-1-ynyl)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-amino-5-(5-chloropent-1-ynyl)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-amino-5-(5-chloropent-1-ynyl)pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2ncc(C#CCCCCl)c(N)n2)cc1.
What is the InChIKey of 4-[[4-amino-5-(5-chloropent-1-ynyl)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is GAIFMALUDLKKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5/c17-9-3-1-2-4-13-11-20-16(22-15(13)19)21-14-7-5-12(10-18)6-8-14/h5-8,11H,1,3,9H2,(H3,19,20,21,22).
What are the key properties of 4-[[4-amino-5-(5-chloropent-1-ynyl)pyrimidin-2-yl]amino]benzonitrile?
4-[[4-amino-5-(5-chloropent-1-ynyl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 311.78 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(5-chloropent-1-ynyl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 134527293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).