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

C26H30F2N4O — CID 122186116

IUPAC2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methylpropylamino)-3-pyridinyl]phenol
SMILESCC(C)CNc1cc(-c2ccc(N3CCN(C)CC3)cc2)c(-c2cc(F)c(O)c(F)c2)cn1
InChIInChI=1S/C26H30F2N4O/c1-17(2)15-29-25-14-21(22(16-30-25)19-12-23(27)26(33)24(28)13-19)18-4-6-20(7-5-18)32-10-8-31(3)9-11-32/h4-7,12-14,16-17,33H,8-11,15H2,1-3H3,(H,29,30)
InChIKeyRTHBKFCPLFHNBB-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.22
Rot. Bonds6

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

2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methylpropylamino)-3-pyridinyl]phenol (PubChem CID 122186116) has the molecular formula C26H30F2N4O and a molecular weight of 452.55 g/mol. Its IUPAC name is 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methylpropylamino)-3-pyridinyl]phenol.

Molecular Properties

Compound Name2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methylpropylamino)-3-pyridinyl]phenol
PubChem CID122186116
Molecular FormulaC26H30F2N4O
Molecular Weight452.55 g/mol
Exact Mass452.24
IUPAC Name2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methylpropylamino)-3-pyridinyl]phenol
SMILESCC(C)CNc1cc(-c2ccc(N3CCN(C)CC3)cc2)c(-c2cc(F)c(O)c(F)c2)cn1
InChIInChI=1S/C26H30F2N4O/c1-17(2)15-29-25-14-21(22(16-30-25)19-12-23(27)26(33)24(28)13-19)18-4-6-20(7-5-18)32-10-8-31(3)9-11-32/h4-7,12-14,16-17,33H,8-11,15H2,1-3H3,(H,29,30)
InChIKeyRTHBKFCPLFHNBB-UHFFFAOYSA-N
XLogP5.22
TPSA51.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methylpropylamino)-3-pyridinyl]phenol with MolForge

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Related Compounds

6-(4-methylpiperazin-1-yl)-N-(2-methylpropyl)pyrimidin-4-amine
CID 58940632
5-(4-methylpiperazin-1-yl)-N-propan-2-ylpyridin-2-amine
CID 90810476
N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]hydroxylamine
CID 142567302
[4-(4-methoxyphenyl)piperazin-1-yl]-[6-(2-methylpropylamino)pyrimidin-4-yl]methanone
CID 109340279
5-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 21011948
4-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methylpropyl)pyrimidin-2-amine
CID 112883380
N-(2-methylpropyl)-4-piperazin-1-ylpyridin-2-amine;dihydrochloride
CID 67087405
2,6-difluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzamide
CID 86992589
[6-(4-fluorophenyl)-3-pyridinyl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
CID 1485800
5-methyl-3-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,4-b]pyridine
CID 147294549
2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-methylpropyl)pyridine-2,4-dicarboxamide
CID 109079711
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methylpropyl)pyridine-4-carboxamide
CID 109165662

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methylpropylamino)-3-pyridinyl]phenol?
The IUPAC name of 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methylpropylamino)-3-pyridinyl]phenol (CID 122186116) is 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methylpropylamino)-3-pyridinyl]phenol.
What is the SMILES notation for 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methylpropylamino)-3-pyridinyl]phenol?
The canonical SMILES for 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methylpropylamino)-3-pyridinyl]phenol is CC(C)CNc1cc(-c2ccc(N3CCN(C)CC3)cc2)c(-c2cc(F)c(O)c(F)c2)cn1.
What is the InChIKey of 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methylpropylamino)-3-pyridinyl]phenol?
The InChIKey is RTHBKFCPLFHNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O/c1-17(2)15-29-25-14-21(22(16-30-25)19-12-23(27)26(33)24(28)13-19)18-4-6-20(7-5-18)32-10-8-31(3)9-11-32/h4-7,12-14,16-17,33H,8-11,15H2,1-3H3,(H,29,30).
What are the key properties of 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methylpropylamino)-3-pyridinyl]phenol?
2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methylpropylamino)-3-pyridinyl]phenol has a molecular weight of 452.55 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methylpropylamino)-3-pyridinyl]phenol is sourced from PubChem (CID 122186116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).