2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine

C21H20F3N7O2 — CID 24775549

IUPAC2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
SMILESCc1cc(CNc2nccc(Nc3cc(CCc4cccc(OC(F)(F)F)c4)[nH]n3)n2)on1
InChIInChI=1S/C21H20F3N7O2/c1-13-9-17(33-31-13)12-26-20-25-8-7-18(28-20)27-19-11-15(29-30-19)6-5-14-3-2-4-16(10-14)32-21(22,23)24/h2-4,7-11H,5-6,12H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyOXWYLMICJLDSOE-UHFFFAOYSA-N
MW459.43 g/mol
LogP4.54
Rot. Bonds9

About 2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine

2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine (PubChem CID 24775549) has the molecular formula C21H20F3N7O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is 2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
PubChem CID24775549
Molecular FormulaC21H20F3N7O2
Molecular Weight459.43 g/mol
Exact Mass459.16
IUPAC Name2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
SMILESCc1cc(CNc2nccc(Nc3cc(CCc4cccc(OC(F)(F)F)c4)[nH]n3)n2)on1
InChIInChI=1S/C21H20F3N7O2/c1-13-9-17(33-31-13)12-26-20-25-8-7-18(28-20)27-19-11-15(29-30-19)6-5-14-3-2-4-16(10-14)32-21(22,23)24/h2-4,7-11H,5-6,12H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyOXWYLMICJLDSOE-UHFFFAOYSA-N
XLogP4.54
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine (CID 24775549) is 2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine is Cc1cc(CNc2nccc(Nc3cc(CCc4cccc(OC(F)(F)F)c4)[nH]n3)n2)on1.
What is the InChIKey of 2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine?
The InChIKey is OXWYLMICJLDSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O2/c1-13-9-17(33-31-13)12-26-20-25-8-7-18(28-20)27-19-11-15(29-30-19)6-5-14-3-2-4-16(10-14)32-21(22,23)24/h2-4,7-11H,5-6,12H2,1H3,(H3,25,26,27,28,29,30).
What are the key properties of 2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine?
2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine has a molecular weight of 459.43 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 24775549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).