2,6-difluoro-4-[6-(4-methylanilino)-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol

C29H28F2N4O — CID 122186117

IUPAC2,6-difluoro-4-[6-(4-methylanilino)-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol
SMILESCc1ccc(Nc2cc(-c3ccc(N4CCN(C)CC4)cc3)c(-c3cc(F)c(O)c(F)c3)cn2)cc1
InChIInChI=1S/C29H28F2N4O/c1-19-3-7-22(8-4-19)33-28-17-24(25(18-32-28)21-15-26(30)29(36)27(31)16-21)20-5-9-23(10-6-20)35-13-11-34(2)12-14-35/h3-10,15-18,36H,11-14H2,1-2H3,(H,32,33)
InChIKeyPBZUKXQEJRTGRV-UHFFFAOYSA-N
MW486.57 g/mol
LogP6.20
Rot. Bonds5

About 2,6-difluoro-4-[6-(4-methylanilino)-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol

2,6-difluoro-4-[6-(4-methylanilino)-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol (PubChem CID 122186117) has the molecular formula C29H28F2N4O and a molecular weight of 486.57 g/mol. Its IUPAC name is 2,6-difluoro-4-[6-(4-methylanilino)-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol.

Molecular Properties

Compound Name2,6-difluoro-4-[6-(4-methylanilino)-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol
PubChem CID122186117
Molecular FormulaC29H28F2N4O
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name2,6-difluoro-4-[6-(4-methylanilino)-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol
SMILESCc1ccc(Nc2cc(-c3ccc(N4CCN(C)CC4)cc3)c(-c3cc(F)c(O)c(F)c3)cn2)cc1
InChIInChI=1S/C29H28F2N4O/c1-19-3-7-22(8-4-19)33-28-17-24(25(18-32-28)21-15-26(30)29(36)27(31)16-21)20-5-9-23(10-6-20)35-13-11-34(2)12-14-35/h3-10,15-18,36H,11-14H2,1-2H3,(H,32,33)
InChIKeyPBZUKXQEJRTGRV-UHFFFAOYSA-N
XLogP6.20
TPSA51.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[6-(4-methylanilino)-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol?
The IUPAC name of 2,6-difluoro-4-[6-(4-methylanilino)-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol (CID 122186117) is 2,6-difluoro-4-[6-(4-methylanilino)-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol.
What is the SMILES notation for 2,6-difluoro-4-[6-(4-methylanilino)-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol?
The canonical SMILES for 2,6-difluoro-4-[6-(4-methylanilino)-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol is Cc1ccc(Nc2cc(-c3ccc(N4CCN(C)CC4)cc3)c(-c3cc(F)c(O)c(F)c3)cn2)cc1.
What is the InChIKey of 2,6-difluoro-4-[6-(4-methylanilino)-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol?
The InChIKey is PBZUKXQEJRTGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O/c1-19-3-7-22(8-4-19)33-28-17-24(25(18-32-28)21-15-26(30)29(36)27(31)16-21)20-5-9-23(10-6-20)35-13-11-34(2)12-14-35/h3-10,15-18,36H,11-14H2,1-2H3,(H,32,33).
What are the key properties of 2,6-difluoro-4-[6-(4-methylanilino)-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol?
2,6-difluoro-4-[6-(4-methylanilino)-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol has a molecular weight of 486.57 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[6-(4-methylanilino)-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol is sourced from PubChem (CID 122186117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).