N-[3-fluoro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

C27H22FN7O — CID 71521083

IUPACN-[3-fluoro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(F)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIInChI=1S/C27H22FN7O/c1-17-5-6-19(10-25(17)34-27-30-9-7-24(33-27)20-4-3-8-29-14-20)26(36)32-22-11-21(28)12-23(13-22)35-15-18(2)31-16-35/h3-16H,1-2H3,(H,32,36)(H,30,33,34)
InChIKeySDYGMEWQBSWSIW-UHFFFAOYSA-N
MW479.52 g/mol
LogP5.48
Rot. Bonds6

About N-[3-fluoro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

N-[3-fluoro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 71521083) has the molecular formula C27H22FN7O and a molecular weight of 479.52 g/mol. Its IUPAC name is N-[3-fluoro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[3-fluoro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
PubChem CID71521083
Molecular FormulaC27H22FN7O
Molecular Weight479.52 g/mol
Exact Mass479.19
IUPAC NameN-[3-fluoro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(F)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIInChI=1S/C27H22FN7O/c1-17-5-6-19(10-25(17)34-27-30-9-7-24(33-27)20-4-3-8-29-14-20)26(36)32-22-11-21(28)12-23(13-22)35-15-18(2)31-16-35/h3-16H,1-2H3,(H,32,36)(H,30,33,34)
InChIKeySDYGMEWQBSWSIW-UHFFFAOYSA-N
XLogP5.48
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-[3-fluoro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 71521083) is N-[3-fluoro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-[3-fluoro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-[3-fluoro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is Cc1cn(-c2cc(F)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1.
What is the InChIKey of N-[3-fluoro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The InChIKey is SDYGMEWQBSWSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7O/c1-17-5-6-19(10-25(17)34-27-30-9-7-24(33-27)20-4-3-8-29-14-20)26(36)32-22-11-21(28)12-23(13-22)35-15-18(2)31-16-35/h3-16H,1-2H3,(H,32,36)(H,30,33,34).
What are the key properties of N-[3-fluoro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
N-[3-fluoro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 479.52 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 71521083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).