3-(3-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]propanamide

C22H23ClFN5O — CID 122287404

IUPAC3-(3-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]propanamide
SMILESCc1cc(N(C)C)nc(Nc2ccc(NC(=O)CCc3ccc(F)c(Cl)c3)cc2)n1
InChIInChI=1S/C22H23ClFN5O/c1-14-12-20(29(2)3)28-22(25-14)27-17-8-6-16(7-9-17)26-21(30)11-5-15-4-10-19(24)18(23)13-15/h4,6-10,12-13H,5,11H2,1-3H3,(H,26,30)(H,25,27,28)
InChIKeyKEKTYDMWYWGUDD-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.96
Rot. Bonds7

About 3-(3-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]propanamide

3-(3-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]propanamide (PubChem CID 122287404) has the molecular formula C22H23ClFN5O and a molecular weight of 427.91 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]propanamide.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]propanamide
PubChem CID122287404
Molecular FormulaC22H23ClFN5O
Molecular Weight427.91 g/mol
Exact Mass427.16
IUPAC Name3-(3-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]propanamide
SMILESCc1cc(N(C)C)nc(Nc2ccc(NC(=O)CCc3ccc(F)c(Cl)c3)cc2)n1
InChIInChI=1S/C22H23ClFN5O/c1-14-12-20(29(2)3)28-22(25-14)27-17-8-6-16(7-9-17)26-21(30)11-5-15-4-10-19(24)18(23)13-15/h4,6-10,12-13H,5,11H2,1-3H3,(H,26,30)(H,25,27,28)
InChIKeyKEKTYDMWYWGUDD-UHFFFAOYSA-N
XLogP4.96
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 122287191
3-(3-chloro-4-fluorophenyl)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]propanamide
CID 122322348
3-cyclopentyl-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]propanamide
CID 18566661
3-(3-chloro-4-fluorophenyl)-N-(4-sulfamoylphenyl)propanamide
CID 147765273
2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide
CID 109337344
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-fluoropyridine-4-carboxamide
CID 122287408
1-(2-chloro-4-methylphenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]urea
CID 122287231
N-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)anilino]-6-methylpyrimidine-4-carboxamide
CID 109337360
1-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea
CID 122287217
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 122287302
4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112930165
2-(3-chloro-4-fluoroanilino)-N-(4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109336900

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]propanamide?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]propanamide (CID 122287404) is 3-(3-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]propanamide.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]propanamide?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]propanamide is Cc1cc(N(C)C)nc(Nc2ccc(NC(=O)CCc3ccc(F)c(Cl)c3)cc2)n1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]propanamide?
The InChIKey is KEKTYDMWYWGUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O/c1-14-12-20(29(2)3)28-22(25-14)27-17-8-6-16(7-9-17)26-21(30)11-5-15-4-10-19(24)18(23)13-15/h4,6-10,12-13H,5,11H2,1-3H3,(H,26,30)(H,25,27,28).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]propanamide?
3-(3-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]propanamide has a molecular weight of 427.91 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]propanamide is sourced from PubChem (CID 122287404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).