2-chloro-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid

C14H15ClF4N6O3 — CID 50993955

IUPAC2-chloro-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCc1cc(Nc2nc(Cl)nc(N3CCOCC3)c2F)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H14ClFN6O.C2HF3O2/c1-7-6-8(19-18-7)15-10-9(14)11(17-12(13)16-10)20-2-4-21-5-3-20;3-2(4,5)1(6)7/h6H,2-5H2,1H3,(H2,15,16,17,18,19);(H,6,7)
InChIKeyARDXXVWLHDVCKQ-UHFFFAOYSA-N
MW426.76 g/mol
LogP2.51
Rot. Bonds3

About 2-chloro-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid

2-chloro-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 50993955) has the molecular formula C14H15ClF4N6O3 and a molecular weight of 426.76 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID50993955
Molecular FormulaC14H15ClF4N6O3
Molecular Weight426.76 g/mol
Exact Mass426.08
IUPAC Name2-chloro-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCc1cc(Nc2nc(Cl)nc(N3CCOCC3)c2F)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H14ClFN6O.C2HF3O2/c1-7-6-8(19-18-7)15-10-9(14)11(17-12(13)16-10)20-2-4-21-5-3-20;3-2(4,5)1(6)7/h6H,2-5H2,1H3,(H2,15,16,17,18,19);(H,6,7)
InChIKeyARDXXVWLHDVCKQ-UHFFFAOYSA-N
XLogP2.51
TPSA116.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.76
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-chloro-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 50993955) is 2-chloro-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-chloro-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-chloro-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid is Cc1cc(Nc2nc(Cl)nc(N3CCOCC3)c2F)n[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-chloro-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is ARDXXVWLHDVCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN6O.C2HF3O2/c1-7-6-8(19-18-7)15-10-9(14)11(17-12(13)16-10)20-2-4-21-5-3-20;3-2(4,5)1(6)7/h6H,2-5H2,1H3,(H2,15,16,17,18,19);(H,6,7).
What are the key properties of 2-chloro-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
2-chloro-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 426.76 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 50993955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).