4-fluoro-N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

C23H18FN5O — CID 177190729

IUPAC4-fluoro-N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(F)cc2)c(Nc2nccc(-c3cccnc3)n2)c1
InChIInChI=1S/C23H18FN5O/c1-15-4-9-20(27-22(30)16-5-7-18(24)8-6-16)21(13-15)29-23-26-12-10-19(28-23)17-3-2-11-25-14-17/h2-14H,1H3,(H,27,30)(H,26,28,29)
InChIKeyFDHQRCNBIVIJKR-UHFFFAOYSA-N
MW399.43 g/mol
LogP4.98
Rot. Bonds5

About 4-fluoro-N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

4-fluoro-N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 177190729) has the molecular formula C23H18FN5O and a molecular weight of 399.43 g/mol. Its IUPAC name is 4-fluoro-N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID177190729
Molecular FormulaC23H18FN5O
Molecular Weight399.43 g/mol
Exact Mass399.15
IUPAC Name4-fluoro-N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(F)cc2)c(Nc2nccc(-c3cccnc3)n2)c1
InChIInChI=1S/C23H18FN5O/c1-15-4-9-20(27-22(30)16-5-7-18(24)8-6-16)21(13-15)29-23-26-12-10-19(28-23)17-3-2-11-25-14-17/h2-14H,1H3,(H,27,30)(H,26,28,29)
InChIKeyFDHQRCNBIVIJKR-UHFFFAOYSA-N
XLogP4.98
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-bromophenoxy)-N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 177190661
4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190731
N-(2-fluoro-4-methylphenyl)-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
CID 53014348
N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(4-nitrophenoxy)acetamide
CID 177190723
tert-butyl N-[2-[[4-[[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate
CID 42625815
N-(4-chlorophenyl)-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11281472
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 10298544
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 174444600
2-methyl-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]butan-1-one
CID 90891668
4-fluoro-N-(2-pyridin-3-ylpyrimidin-5-yl)benzamide
CID 137419125
N-methyl-3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-2-(trifluoromethyl)benzamide
CID 151840920
N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]hydroxylamine
CID 154584905

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 177190729) is 4-fluoro-N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(F)cc2)c(Nc2nccc(-c3cccnc3)n2)c1.
What is the InChIKey of 4-fluoro-N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is FDHQRCNBIVIJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O/c1-15-4-9-20(27-22(30)16-5-7-18(24)8-6-16)21(13-15)29-23-26-12-10-19(28-23)17-3-2-11-25-14-17/h2-14H,1H3,(H,27,30)(H,26,28,29).
What are the key properties of 4-fluoro-N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
4-fluoro-N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 399.43 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 177190729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).