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

C27H16ClF2N7 — CID 162510838

IUPAC4-[[4-[4-[2-(2-chloro-4-pyridinyl)-4-pyridinyl]-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccnc(-c5ccnc(Cl)c5)c4)cc3F)n2)cc1
InChIInChI=1S/C27H16ClF2N7/c28-24-14-18(6-9-33-24)23-13-17(5-8-32-23)19-11-21(29)26(22(30)12-19)36-25-7-10-34-27(37-25)35-20-3-1-16(15-31)2-4-20/h1-14H,(H2,34,35,36,37)
InChIKeyYVUXXDLOSASEKH-UHFFFAOYSA-N
MW511.92 g/mol
LogP6.89
Rot. Bonds6

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

4-[[4-[4-[2-(2-chloro-4-pyridinyl)-4-pyridinyl]-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 162510838) has the molecular formula C27H16ClF2N7 and a molecular weight of 511.92 g/mol. Its IUPAC name is 4-[[4-[4-[2-(2-chloro-4-pyridinyl)-4-pyridinyl]-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-[2-(2-chloro-4-pyridinyl)-4-pyridinyl]-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID162510838
Molecular FormulaC27H16ClF2N7
Molecular Weight511.92 g/mol
Exact Mass511.11
IUPAC Name4-[[4-[4-[2-(2-chloro-4-pyridinyl)-4-pyridinyl]-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccnc(-c5ccnc(Cl)c5)c4)cc3F)n2)cc1
InChIInChI=1S/C27H16ClF2N7/c28-24-14-18(6-9-33-24)23-13-17(5-8-32-23)19-11-21(29)26(22(30)12-19)36-25-7-10-34-27(37-25)35-20-3-1-16(15-31)2-4-20/h1-14H,(H2,34,35,36,37)
InChIKeyYVUXXDLOSASEKH-UHFFFAOYSA-N
XLogP6.89
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.92
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[[4-[4-[2-(2-chloro-4-pyridinyl)-4-pyridinyl]-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[2-(2-chloro-4-pyridinyl)-4-pyridinyl]-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-[2-(2-chloro-4-pyridinyl)-4-pyridinyl]-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile (CID 162510838) is 4-[[4-[4-[2-(2-chloro-4-pyridinyl)-4-pyridinyl]-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-[2-(2-chloro-4-pyridinyl)-4-pyridinyl]-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-[2-(2-chloro-4-pyridinyl)-4-pyridinyl]-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccnc(-c5ccnc(Cl)c5)c4)cc3F)n2)cc1.
What is the InChIKey of 4-[[4-[4-[2-(2-chloro-4-pyridinyl)-4-pyridinyl]-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is YVUXXDLOSASEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClF2N7/c28-24-14-18(6-9-33-24)23-13-17(5-8-32-23)19-11-21(29)26(22(30)12-19)36-25-7-10-34-27(37-25)35-20-3-1-16(15-31)2-4-20/h1-14H,(H2,34,35,36,37).
What are the key properties of 4-[[4-[4-[2-(2-chloro-4-pyridinyl)-4-pyridinyl]-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-[2-(2-chloro-4-pyridinyl)-4-pyridinyl]-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 511.92 g/mol, XLogP of 6.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[2-(2-chloro-4-pyridinyl)-4-pyridinyl]-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 162510838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).