4-[3-[ethenyl(methyl)amino]-5-fluorophenyl]-N-[4-[5-(4-methoxypiperidin-1-yl)-1,5-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine

C27H31FN8O — CID 143775347

IUPAC4-[3-[ethenyl(methyl)amino]-5-fluorophenyl]-N-[4-[5-(4-methoxypiperidin-1-yl)-1,5-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine
SMILESC=CN(C)c1cc(F)cc(-c2ccnc(Nc3ccc(N4C=NC(N5CCC(OC)CC5)N4)cc3)n2)c1
InChIInChI=1S/C27H31FN8O/c1-4-34(2)23-16-19(15-20(28)17-23)25-9-12-29-26(32-25)31-21-5-7-22(8-6-21)36-18-30-27(33-36)35-13-10-24(37-3)11-14-35/h4-9,12,15-18,24,27,33H,1,10-11,13-14H2,2-3H3,(H,29,31,32)
InChIKeyCVOTYAVILXTJCG-UHFFFAOYSA-N
MW502.60 g/mol
LogP4.35
Rot. Bonds8

About 4-[3-[ethenyl(methyl)amino]-5-fluorophenyl]-N-[4-[5-(4-methoxypiperidin-1-yl)-1,5-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine

4-[3-[ethenyl(methyl)amino]-5-fluorophenyl]-N-[4-[5-(4-methoxypiperidin-1-yl)-1,5-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine (PubChem CID 143775347) has the molecular formula C27H31FN8O and a molecular weight of 502.60 g/mol. Its IUPAC name is 4-[3-[ethenyl(methyl)amino]-5-fluorophenyl]-N-[4-[5-(4-methoxypiperidin-1-yl)-1,5-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[ethenyl(methyl)amino]-5-fluorophenyl]-N-[4-[5-(4-methoxypiperidin-1-yl)-1,5-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine
PubChem CID143775347
Molecular FormulaC27H31FN8O
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Name4-[3-[ethenyl(methyl)amino]-5-fluorophenyl]-N-[4-[5-(4-methoxypiperidin-1-yl)-1,5-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine
SMILESC=CN(C)c1cc(F)cc(-c2ccnc(Nc3ccc(N4C=NC(N5CCC(OC)CC5)N4)cc3)n2)c1
InChIInChI=1S/C27H31FN8O/c1-4-34(2)23-16-19(15-20(28)17-23)25-9-12-29-26(32-25)31-21-5-7-22(8-6-21)36-18-30-27(33-36)35-13-10-24(37-3)11-14-35/h4-9,12,15-18,24,27,33H,1,10-11,13-14H2,2-3H3,(H,29,31,32)
InChIKeyCVOTYAVILXTJCG-UHFFFAOYSA-N
XLogP4.35
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[3-[ethenyl(methyl)amino]-5-fluorophenyl]-N-[4-[5-(4-methoxypiperidin-1-yl)-1,5-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine with MolForge

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Related Compounds

4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methoxypiperidin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 25221250
3-(4-methoxypiperidin-1-yl)-5-[2-[4-(5-methyl-1,3-dihydro-1,2,4-triazol-2-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 143775319
1-[2-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]piperidin-4-ol
CID 163907168
4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[5-(2-methyl-3-pyridinyl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine
CID 143775331
4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 59588104
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]pyrimidin-2-amine
CID 117078133
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 162658060
N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-difluoro-4-pyridinyl)pyrimidin-2-amine
CID 117078734
4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
CID 117075236
3-(dimethylamino)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 59587998
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141081126
1-[4-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]phenyl]-3-(methylamino)piperidin-2-one
CID 155281955

Frequently Asked Questions

What is the IUPAC name of 4-[3-[ethenyl(methyl)amino]-5-fluorophenyl]-N-[4-[5-(4-methoxypiperidin-1-yl)-1,5-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[3-[ethenyl(methyl)amino]-5-fluorophenyl]-N-[4-[5-(4-methoxypiperidin-1-yl)-1,5-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine (CID 143775347) is 4-[3-[ethenyl(methyl)amino]-5-fluorophenyl]-N-[4-[5-(4-methoxypiperidin-1-yl)-1,5-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[3-[ethenyl(methyl)amino]-5-fluorophenyl]-N-[4-[5-(4-methoxypiperidin-1-yl)-1,5-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[3-[ethenyl(methyl)amino]-5-fluorophenyl]-N-[4-[5-(4-methoxypiperidin-1-yl)-1,5-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine is C=CN(C)c1cc(F)cc(-c2ccnc(Nc3ccc(N4C=NC(N5CCC(OC)CC5)N4)cc3)n2)c1.
What is the InChIKey of 4-[3-[ethenyl(methyl)amino]-5-fluorophenyl]-N-[4-[5-(4-methoxypiperidin-1-yl)-1,5-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine?
The InChIKey is CVOTYAVILXTJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O/c1-4-34(2)23-16-19(15-20(28)17-23)25-9-12-29-26(32-25)31-21-5-7-22(8-6-21)36-18-30-27(33-36)35-13-10-24(37-3)11-14-35/h4-9,12,15-18,24,27,33H,1,10-11,13-14H2,2-3H3,(H,29,31,32).
What are the key properties of 4-[3-[ethenyl(methyl)amino]-5-fluorophenyl]-N-[4-[5-(4-methoxypiperidin-1-yl)-1,5-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine?
4-[3-[ethenyl(methyl)amino]-5-fluorophenyl]-N-[4-[5-(4-methoxypiperidin-1-yl)-1,5-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine has a molecular weight of 502.60 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[ethenyl(methyl)amino]-5-fluorophenyl]-N-[4-[5-(4-methoxypiperidin-1-yl)-1,5-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 143775347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).