4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine

C27H24FN7O — CID 117075236

IUPAC4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
SMILESCc1ncn(-c2ccc(Nc3nccc(-c4cc(Oc5ccccc5)c(F)c(N(C)C)c4)n3)cc2)n1
InChIInChI=1S/C27H24FN7O/c1-18-30-17-35(33-18)21-11-9-20(10-12-21)31-27-29-14-13-23(32-27)19-15-24(34(2)3)26(28)25(16-19)36-22-7-5-4-6-8-22/h4-17H,1-3H3,(H,29,31,32)
InChIKeyMACNDSDFPRRLAZ-UHFFFAOYSA-N
MW481.54 g/mol
LogP5.77
Rot. Bonds7

About 4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine

4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 117075236) has the molecular formula C27H24FN7O and a molecular weight of 481.54 g/mol. Its IUPAC name is 4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
PubChem CID117075236
Molecular FormulaC27H24FN7O
Molecular Weight481.54 g/mol
Exact Mass481.20
IUPAC Name4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
SMILESCc1ncn(-c2ccc(Nc3nccc(-c4cc(Oc5ccccc5)c(F)c(N(C)C)c4)n3)cc2)n1
InChIInChI=1S/C27H24FN7O/c1-18-30-17-35(33-18)21-11-9-20(10-12-21)31-27-29-14-13-23(32-27)19-15-24(34(2)3)26(28)25(16-19)36-22-7-5-4-6-8-22/h4-17H,1-3H3,(H,29,31,32)
InChIKeyMACNDSDFPRRLAZ-UHFFFAOYSA-N
XLogP5.77
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.54
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine with MolForge

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Related Compounds

4-(dimethylamino)-3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 59588212
3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 140616039
4-(4-methylsulfonylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
CID 59588103
5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]pyridine-2-carbonitrile
CID 25221257
3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(propan-2-ylamino)benzonitrile;2,2,2-trifluoroacetic acid
CID 117074608
3-(cyclohexylamino)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 59588243
N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-difluoro-4-pyridinyl)pyrimidin-2-amine
CID 117078734
3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-pyrrolidin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid
CID 117074678
4-[4-(ethylamino)phenyl]-N-(4-phenoxyphenyl)pyrimidin-2-amine
CID 143521008
3-(dimethylamino)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 59587998
8-(3-fluorophenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
CID 117078407
4-(4-methylsulfonyl-3-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117074645

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine (CID 117075236) is 4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine is Cc1ncn(-c2ccc(Nc3nccc(-c4cc(Oc5ccccc5)c(F)c(N(C)C)c4)n3)cc2)n1.
What is the InChIKey of 4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is MACNDSDFPRRLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O/c1-18-30-17-35(33-18)21-11-9-20(10-12-21)31-27-29-14-13-23(32-27)19-15-24(34(2)3)26(28)25(16-19)36-22-7-5-4-6-8-22/h4-17H,1-3H3,(H,29,31,32).
What are the key properties of 4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine?
4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 481.54 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 117075236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).