4-[6-amino-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-2,6-difluorophenol

C22H22F2N4O — CID 122186114

IUPAC4-[6-amino-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-2,6-difluorophenol
SMILESCN1CCN(c2ccc(-c3cc(N)ncc3-c3cc(F)c(O)c(F)c3)cc2)CC1
InChIInChI=1S/C22H22F2N4O/c1-27-6-8-28(9-7-27)16-4-2-14(3-5-16)17-12-21(25)26-13-18(17)15-10-19(23)22(29)20(24)11-15/h2-5,10-13,29H,6-9H2,1H3,(H2,25,26)
InChIKeyZPBALWYVPVVNDT-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.73
Rot. Bonds3

About 4-[6-amino-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-2,6-difluorophenol

4-[6-amino-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-2,6-difluorophenol (PubChem CID 122186114) has the molecular formula C22H22F2N4O and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-[6-amino-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-2,6-difluorophenol.

Molecular Properties

Compound Name4-[6-amino-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-2,6-difluorophenol
PubChem CID122186114
Molecular FormulaC22H22F2N4O
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name4-[6-amino-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-2,6-difluorophenol
SMILESCN1CCN(c2ccc(-c3cc(N)ncc3-c3cc(F)c(O)c(F)c3)cc2)CC1
InChIInChI=1S/C22H22F2N4O/c1-27-6-8-28(9-7-27)16-4-2-14(3-5-16)17-12-21(25)26-13-18(17)15-10-19(23)22(29)20(24)11-15/h2-5,10-13,29H,6-9H2,1H3,(H2,25,26)
InChIKeyZPBALWYVPVVNDT-UHFFFAOYSA-N
XLogP3.73
TPSA65.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-2,6-difluorophenol?
The IUPAC name of 4-[6-amino-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-2,6-difluorophenol (CID 122186114) is 4-[6-amino-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-2,6-difluorophenol.
What is the SMILES notation for 4-[6-amino-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-2,6-difluorophenol?
The canonical SMILES for 4-[6-amino-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-2,6-difluorophenol is CN1CCN(c2ccc(-c3cc(N)ncc3-c3cc(F)c(O)c(F)c3)cc2)CC1.
What is the InChIKey of 4-[6-amino-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-2,6-difluorophenol?
The InChIKey is ZPBALWYVPVVNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O/c1-27-6-8-28(9-7-27)16-4-2-14(3-5-16)17-12-21(25)26-13-18(17)15-10-19(23)22(29)20(24)11-15/h2-5,10-13,29H,6-9H2,1H3,(H2,25,26).
What are the key properties of 4-[6-amino-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-2,6-difluorophenol?
4-[6-amino-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-2,6-difluorophenol has a molecular weight of 396.44 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-2,6-difluorophenol is sourced from PubChem (CID 122186114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).