2,4-difluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide

C25H21F2N5O — CID 122297586

IUPAC2,4-difluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
SMILESCc1ccc(Nc2cc(Nc3ccc(NC(=O)c4ccc(F)cc4F)cc3)nc(C)n2)cc1
InChIInChI=1S/C25H21F2N5O/c1-15-3-6-18(7-4-15)30-23-14-24(29-16(2)28-23)31-19-8-10-20(11-9-19)32-25(33)21-12-5-17(26)13-22(21)27/h3-14H,1-2H3,(H,32,33)(H2,28,29,30,31)
InChIKeyYVFJKNFONRSSNC-UHFFFAOYSA-N
MW445.47 g/mol
LogP6.11
Rot. Bonds6

About 2,4-difluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide

2,4-difluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide (PubChem CID 122297586) has the molecular formula C25H21F2N5O and a molecular weight of 445.47 g/mol. Its IUPAC name is 2,4-difluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
PubChem CID122297586
Molecular FormulaC25H21F2N5O
Molecular Weight445.47 g/mol
Exact Mass445.17
IUPAC Name2,4-difluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
SMILESCc1ccc(Nc2cc(Nc3ccc(NC(=O)c4ccc(F)cc4F)cc3)nc(C)n2)cc1
InChIInChI=1S/C25H21F2N5O/c1-15-3-6-18(7-4-15)30-23-14-24(29-16(2)28-23)31-19-8-10-20(11-9-19)32-25(33)21-12-5-17(26)13-22(21)27/h3-14H,1-2H3,(H,32,33)(H2,28,29,30,31)
InChIKeyYVFJKNFONRSSNC-UHFFFAOYSA-N
XLogP6.11
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-difluoro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 121072795
2-chloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 46268011
1-(3,4-difluorophenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297642
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2,4-difluorobenzamide
CID 4793489
2-chloro-4-fluoro-N-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzamide
CID 42474385
6-(4-chloroanilino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849931
1-(2,4-difluorophenyl)-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
CID 122324139
2-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-4-fluorobenzamide
CID 42474455
4-N,6-N-bis(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112877864
2,4-difluoro-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122315819
N-[4-[[6-(3-fluoroanilino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112878807
N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2-fluorobenzamide
CID 42474427

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide (CID 122297586) is 2,4-difluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide is Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4ccc(F)cc4F)cc3)nc(C)n2)cc1.
What is the InChIKey of 2,4-difluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
The InChIKey is YVFJKNFONRSSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O/c1-15-3-6-18(7-4-15)30-23-14-24(29-16(2)28-23)31-19-8-10-20(11-9-19)32-25(33)21-12-5-17(26)13-22(21)27/h3-14H,1-2H3,(H,32,33)(H2,28,29,30,31).
What are the key properties of 2,4-difluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
2,4-difluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide has a molecular weight of 445.47 g/mol, XLogP of 6.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 122297586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).