4-[4-[(2-fluorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carbonitrile

C23H23FN6O2 — CID 177004350

IUPAC4-[4-[(2-fluorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carbonitrile
SMILES[H]/N=C/c1c(NCc2ccccc2F)ccn(-c2cc(NC(C)(C)CO)ncc2C#N)c1=O
InChIInChI=1S/C23H23FN6O2/c1-23(2,14-31)29-21-9-20(16(10-25)13-28-21)30-8-7-19(17(11-26)22(30)32)27-12-15-5-3-4-6-18(15)24/h3-9,11,13,26-27,31H,12,14H2,1-2H3,(H,28,29)/b26-11+
InChIKeyQTNIMVITPDRDBA-KBKYJPHKSA-N
MW434.48 g/mol
LogP3.04
Rot. Bonds8

About 4-[4-[(2-fluorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carbonitrile

4-[4-[(2-fluorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carbonitrile (PubChem CID 177004350) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is 4-[4-[(2-fluorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[4-[(2-fluorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carbonitrile
PubChem CID177004350
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name4-[4-[(2-fluorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carbonitrile
SMILES[H]/N=C/c1c(NCc2ccccc2F)ccn(-c2cc(NC(C)(C)CO)ncc2C#N)c1=O
InChIInChI=1S/C23H23FN6O2/c1-23(2,14-31)29-21-9-20(16(10-25)13-28-21)30-8-7-19(17(11-26)22(30)32)27-12-15-5-3-4-6-18(15)24/h3-9,11,13,26-27,31H,12,14H2,1-2H3,(H,28,29)/b26-11+
InChIKeyQTNIMVITPDRDBA-KBKYJPHKSA-N
XLogP3.04
TPSA126.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-amino-4-[4-[(2-chlorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]pyridine-3-carbonitrile;2-(oxolan-3-yl)ethanol
CID 177003948
5-[2-[(1,1-difluoro-3-hydroxy-2-methylpropan-2-yl)amino]-5-fluoro-4-pyridinyl]-1-[(2-fluorophenyl)methyl]pyrazolo[4,5-c]pyridin-4-one
CID 177004216
5-[5-chloro-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-pyridinyl]-1-[(2-fluorophenyl)methyl]pyrazolo[4,5-c]pyridin-4-one
CID 177003867
4-N-[(2-fluorophenyl)methyl]-5-methanimidoyl-2-N-(1-methyl-1,2,4-triazol-3-yl)pyridine-2,4-diamine;molecular hydrogen
CID 144519965
4-N-[(2-fluorophenyl)methyl]-5-methanimidoyl-2-N-pyridin-2-ylpyridine-2,4-diamine
CID 144519992
6-[[(2S)-4,4-difluoro-1-hydroxypentan-2-yl]amino]-4-[1-[(2,6-difluorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile;ethane;molecular hydrogen
CID 177004034
2-[(2-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 62308969
4-N-[(2,5-difluorophenyl)methyl]-5-methanimidoyl-2-N-(1-methylpyrazol-3-yl)pyridine-2,4-diamine
CID 144519989
2-chloro-N-[(2-fluorophenyl)methyl]-5-methylpyridin-3-amine
CID 114050780
2-N-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-4-N-[(2-fluorophenyl)methyl]-5-methanimidoylpyridine-2,4-diamine;molecular hydrogen
CID 144520039
2-[[[5-cyano-2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]amino]methyl]benzamide
CID 91496649
2-fluoro-6-[(2-fluorophenyl)methylamino]benzonitrile
CID 43399512

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-fluorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carbonitrile?
The IUPAC name of 4-[4-[(2-fluorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carbonitrile (CID 177004350) is 4-[4-[(2-fluorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[4-[(2-fluorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carbonitrile?
The canonical SMILES for 4-[4-[(2-fluorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carbonitrile is [H]/N=C/c1c(NCc2ccccc2F)ccn(-c2cc(NC(C)(C)CO)ncc2C#N)c1=O.
What is the InChIKey of 4-[4-[(2-fluorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carbonitrile?
The InChIKey is QTNIMVITPDRDBA-KBKYJPHKSA-N. The full InChI is InChI=1S/C23H23FN6O2/c1-23(2,14-31)29-21-9-20(16(10-25)13-28-21)30-8-7-19(17(11-26)22(30)32)27-12-15-5-3-4-6-18(15)24/h3-9,11,13,26-27,31H,12,14H2,1-2H3,(H,28,29)/b26-11+.
What are the key properties of 4-[4-[(2-fluorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carbonitrile?
4-[4-[(2-fluorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carbonitrile has a molecular weight of 434.48 g/mol, XLogP of 3.04, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-fluorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carbonitrile is sourced from PubChem (CID 177004350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).