N-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid

C18H25F3N6O3 — CID 136574256

IUPACN-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1c(Nc2nccc(N3CCOCC3)n2)cnn1CC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6O.C2HF3O2/c1-12(2)11-22-13(3)14(10-18-22)19-16-17-5-4-15(20-16)21-6-8-23-9-7-21;3-2(4,5)1(6)7/h4-5,10,12H,6-9,11H2,1-3H3,(H,17,19,20);(H,6,7)
InChIKeyJTPYQLJAAVMVFB-UHFFFAOYSA-N
MW430.43 g/mol
LogP2.85
Rot. Bonds5

About N-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 136574256) has the molecular formula C18H25F3N6O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is N-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID136574256
Molecular FormulaC18H25F3N6O3
Molecular Weight430.43 g/mol
Exact Mass430.19
IUPAC NameN-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1c(Nc2nccc(N3CCOCC3)n2)cnn1CC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6O.C2HF3O2/c1-12(2)11-22-13(3)14(10-18-22)19-16-17-5-4-15(20-16)21-6-8-23-9-7-21;3-2(4,5)1(6)7/h4-5,10,12H,6-9,11H2,1-3H3,(H,17,19,20);(H,6,7)
InChIKeyJTPYQLJAAVMVFB-UHFFFAOYSA-N
XLogP2.85
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 136574256) is N-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cc1c(Nc2nccc(N3CCOCC3)n2)cnn1CC(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of N-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is JTPYQLJAAVMVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O.C2HF3O2/c1-12(2)11-22-13(3)14(10-18-22)19-16-17-5-4-15(20-16)21-6-8-23-9-7-21;3-2(4,5)1(6)7/h4-5,10,12H,6-9,11H2,1-3H3,(H,17,19,20);(H,6,7).
What are the key properties of N-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 430.43 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136574256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).