4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine

C23H20F4N8 — CID 59588104

IUPAC4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
SMILESFc1cc(-c2ccnc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)n2)cc(N2CCNCC2)c1
InChIInChI=1S/C23H20F4N8/c24-16-11-15(12-19(13-16)34-9-7-28-8-10-34)20-5-6-29-22(32-20)31-17-1-3-18(4-2-17)35-14-30-21(33-35)23(25,26)27/h1-6,11-14,28H,7-10H2,(H,29,31,32)
InChIKeyKANINTMYNTZRSI-UHFFFAOYSA-N
MW484.46 g/mol
LogP4.04
Rot. Bonds5

About 4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine

4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 59588104) has the molecular formula C23H20F4N8 and a molecular weight of 484.46 g/mol. Its IUPAC name is 4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
PubChem CID59588104
Molecular FormulaC23H20F4N8
Molecular Weight484.46 g/mol
Exact Mass484.17
IUPAC Name4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
SMILESFc1cc(-c2ccnc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)n2)cc(N2CCNCC2)c1
InChIInChI=1S/C23H20F4N8/c24-16-11-15(12-19(13-16)34-9-7-28-8-10-34)20-5-6-29-22(32-20)31-17-1-3-18(4-2-17)35-14-30-21(33-35)23(25,26)27/h1-6,11-14,28H,7-10H2,(H,29,31,32)
InChIKeyKANINTMYNTZRSI-UHFFFAOYSA-N
XLogP4.04
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-fluoro-5-(2-methylpyrazol-3-yl)phenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117078200
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-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methoxypiperidin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 25221250
2-chloro-4-(3-fluoro-5-piperazin-1-ylphenyl)pyrimidine
CID 59588234
[6-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid
CID 117075577
4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(3-methoxy-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117075479
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
3-[2-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]pyrimidin-2-amine;4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 158247001
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 10090332
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
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
N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 117078792

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (CID 59588104) is 4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)n2)cc(N2CCNCC2)c1.
What is the InChIKey of 4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The InChIKey is KANINTMYNTZRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N8/c24-16-11-15(12-19(13-16)34-9-7-28-8-10-34)20-5-6-29-22(32-20)31-17-1-3-18(4-2-17)35-14-30-21(33-35)23(25,26)27/h1-6,11-14,28H,7-10H2,(H,29,31,32).
What are the key properties of 4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 484.46 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 59588104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).