N-[4-[1-iodo-6-(pyridin-4-ylamino)benzimidazol-2-yl]phenyl]-6-phosphanylquinolin-4-amine

C27H20IN6P — CID 170226242

IUPACN-[4-[1-iodo-6-(pyridin-4-ylamino)benzimidazol-2-yl]phenyl]-6-phosphanylquinolin-4-amine
SMILESPc1ccc2nccc(Nc3ccc(-c4nc5ccc(Nc6ccncc6)cc5n4I)cc3)c2c1
InChIInChI=1S/C27H20IN6P/c28-34-26-15-20(31-19-9-12-29-13-10-19)5-7-25(26)33-27(34)17-1-3-18(4-2-17)32-24-11-14-30-23-8-6-21(35)16-22(23)24/h1-16H,35H2,(H,29,31)(H,30,32)
InChIKeyOQVVEWOUTBEBJV-UHFFFAOYSA-N
MW586.38 g/mol
LogP6.83
Rot. Bonds5

About N-[4-[1-iodo-6-(pyridin-4-ylamino)benzimidazol-2-yl]phenyl]-6-phosphanylquinolin-4-amine

N-[4-[1-iodo-6-(pyridin-4-ylamino)benzimidazol-2-yl]phenyl]-6-phosphanylquinolin-4-amine (PubChem CID 170226242) has the molecular formula C27H20IN6P and a molecular weight of 586.38 g/mol. Its IUPAC name is N-[4-[1-iodo-6-(pyridin-4-ylamino)benzimidazol-2-yl]phenyl]-6-phosphanylquinolin-4-amine.

Molecular Properties

Compound NameN-[4-[1-iodo-6-(pyridin-4-ylamino)benzimidazol-2-yl]phenyl]-6-phosphanylquinolin-4-amine
PubChem CID170226242
Molecular FormulaC27H20IN6P
Molecular Weight586.38 g/mol
Exact Mass586.05
IUPAC NameN-[4-[1-iodo-6-(pyridin-4-ylamino)benzimidazol-2-yl]phenyl]-6-phosphanylquinolin-4-amine
SMILESPc1ccc2nccc(Nc3ccc(-c4nc5ccc(Nc6ccncc6)cc5n4I)cc3)c2c1
InChIInChI=1S/C27H20IN6P/c28-34-26-15-20(31-19-9-12-29-13-10-19)5-7-25(26)33-27(34)17-1-3-18(4-2-17)32-24-11-14-30-23-8-6-21(35)16-22(23)24/h1-16H,35H2,(H,29,31)(H,30,32)
InChIKeyOQVVEWOUTBEBJV-UHFFFAOYSA-N
XLogP6.83
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.38
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-iodo-6-(pyridin-4-ylamino)benzimidazol-2-yl]phenyl]-6-phosphanylquinolin-4-amine?
The IUPAC name of N-[4-[1-iodo-6-(pyridin-4-ylamino)benzimidazol-2-yl]phenyl]-6-phosphanylquinolin-4-amine (CID 170226242) is N-[4-[1-iodo-6-(pyridin-4-ylamino)benzimidazol-2-yl]phenyl]-6-phosphanylquinolin-4-amine.
What is the SMILES notation for N-[4-[1-iodo-6-(pyridin-4-ylamino)benzimidazol-2-yl]phenyl]-6-phosphanylquinolin-4-amine?
The canonical SMILES for N-[4-[1-iodo-6-(pyridin-4-ylamino)benzimidazol-2-yl]phenyl]-6-phosphanylquinolin-4-amine is Pc1ccc2nccc(Nc3ccc(-c4nc5ccc(Nc6ccncc6)cc5n4I)cc3)c2c1.
What is the InChIKey of N-[4-[1-iodo-6-(pyridin-4-ylamino)benzimidazol-2-yl]phenyl]-6-phosphanylquinolin-4-amine?
The InChIKey is OQVVEWOUTBEBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20IN6P/c28-34-26-15-20(31-19-9-12-29-13-10-19)5-7-25(26)33-27(34)17-1-3-18(4-2-17)32-24-11-14-30-23-8-6-21(35)16-22(23)24/h1-16H,35H2,(H,29,31)(H,30,32).
What are the key properties of N-[4-[1-iodo-6-(pyridin-4-ylamino)benzimidazol-2-yl]phenyl]-6-phosphanylquinolin-4-amine?
N-[4-[1-iodo-6-(pyridin-4-ylamino)benzimidazol-2-yl]phenyl]-6-phosphanylquinolin-4-amine has a molecular weight of 586.38 g/mol, XLogP of 6.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-iodo-6-(pyridin-4-ylamino)benzimidazol-2-yl]phenyl]-6-phosphanylquinolin-4-amine is sourced from PubChem (CID 170226242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).