4-[[4-[4-(4-aminophenyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile

C23H16F2N6 — CID 162510862

IUPAC4-[[4-[4-(4-aminophenyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccc(N)cc4)cc3F)n2)cc1
InChIInChI=1S/C23H16F2N6/c24-19-11-16(15-3-5-17(27)6-4-15)12-20(25)22(19)30-21-9-10-28-23(31-21)29-18-7-1-14(13-26)2-8-18/h1-12H,27H2,(H2,28,29,30,31)
InChIKeyYIASPYZFFBIKRQ-UHFFFAOYSA-N
MW414.42 g/mol
LogP5.36
Rot. Bonds5

About 4-[[4-[4-(4-aminophenyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-(4-aminophenyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 162510862) has the molecular formula C23H16F2N6 and a molecular weight of 414.42 g/mol. Its IUPAC name is 4-[[4-[4-(4-aminophenyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(4-aminophenyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID162510862
Molecular FormulaC23H16F2N6
Molecular Weight414.42 g/mol
Exact Mass414.14
IUPAC Name4-[[4-[4-(4-aminophenyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccc(N)cc4)cc3F)n2)cc1
InChIInChI=1S/C23H16F2N6/c24-19-11-16(15-3-5-17(27)6-4-15)12-20(25)22(19)30-21-9-10-28-23(31-21)29-18-7-1-14(13-26)2-8-18/h1-12H,27H2,(H2,28,29,30,31)
InChIKeyYIASPYZFFBIKRQ-UHFFFAOYSA-N
XLogP5.36
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.42
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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(4-tert-Butyl-phenyl)-[7-(3-trifluoromethyl-pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-amine
CID 24782891
Senexin A
CID 56927063
4-[[4-[4-(2-Cyanoethyl)-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile
CID 5270788
(3S)-7-fluoro-3-pyridin-4-yl-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
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5-fluoro-2-N,4-N-diphenylpyrimidine-2,4-diamine
CID 667926
5-fluoro-N,N'-bis(3-methylphenyl)pyrimidine-2,4-diamine
CID 802952
5-fluoro-N,N'-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(4-aminophenyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-(4-aminophenyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile (CID 162510862) is 4-[[4-[4-(4-aminophenyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(4-aminophenyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-(4-aminophenyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccc(N)cc4)cc3F)n2)cc1.
What is the InChIKey of 4-[[4-[4-(4-aminophenyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is YIASPYZFFBIKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N6/c24-19-11-16(15-3-5-17(27)6-4-15)12-20(25)22(19)30-21-9-10-28-23(31-21)29-18-7-1-14(13-26)2-8-18/h1-12H,27H2,(H2,28,29,30,31).
What are the key properties of 4-[[4-[4-(4-aminophenyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-(4-aminophenyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 414.42 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(4-aminophenyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 162510862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).