3,4-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide

C24H20F2N6O — CID 122316726

IUPAC3,4-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide
SMILESCc1ccnc(Nc2cc(Nc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3)nc(C)n2)c1
InChIInChI=1S/C24H20F2N6O/c1-14-9-10-27-21(11-14)32-23-13-22(28-15(2)29-23)30-17-4-6-18(7-5-17)31-24(33)16-3-8-19(25)20(26)12-16/h3-13H,1-2H3,(H,31,33)(H2,27,28,29,30,32)
InChIKeyROFIFPLXFOETIQ-UHFFFAOYSA-N
MW446.46 g/mol
LogP5.51
Rot. Bonds6

About 3,4-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide

3,4-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide (PubChem CID 122316726) has the molecular formula C24H20F2N6O and a molecular weight of 446.46 g/mol. Its IUPAC name is 3,4-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide
PubChem CID122316726
Molecular FormulaC24H20F2N6O
Molecular Weight446.46 g/mol
Exact Mass446.17
IUPAC Name3,4-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide
SMILESCc1ccnc(Nc2cc(Nc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3)nc(C)n2)c1
InChIInChI=1S/C24H20F2N6O/c1-14-9-10-27-21(11-14)32-23-13-22(28-15(2)29-23)30-17-4-6-18(7-5-17)31-24(33)16-3-8-19(25)20(26)12-16/h3-13H,1-2H3,(H,31,33)(H2,27,28,29,30,32)
InChIKeyROFIFPLXFOETIQ-UHFFFAOYSA-N
XLogP5.51
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3,4-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide with MolForge

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Related Compounds

N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-methylsulfanylbenzamide
CID 122316843
3-fluoro-4-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide
CID 122316419
2-(2-fluorophenyl)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 122316808
3-(4-fluorophenyl)-1-methyl-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyrazole-5-carboxamide
CID 122316797
N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzothiophene-2-carboxamide
CID 122316823
2,5-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316906
(3,4-difluorophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122350288
1-(3,4-difluorophenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297642
2-methoxy-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]pyridine-4-carboxamide
CID 122317288
4-tert-butyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122316986
3-fluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyridine-4-carboxamide
CID 122316488
1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122316949

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide (CID 122316726) is 3,4-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide is Cc1ccnc(Nc2cc(Nc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3)nc(C)n2)c1.
What is the InChIKey of 3,4-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide?
The InChIKey is ROFIFPLXFOETIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N6O/c1-14-9-10-27-21(11-14)32-23-13-22(28-15(2)29-23)30-17-4-6-18(7-5-17)31-24(33)16-3-8-19(25)20(26)12-16/h3-13H,1-2H3,(H,31,33)(H2,27,28,29,30,32).
What are the key properties of 3,4-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide?
3,4-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide has a molecular weight of 446.46 g/mol, XLogP of 5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 122316726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).