N-[(6-amino-3-pyridinyl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C19H15F3N8O2 — CID 86601909

IUPACN-[(6-amino-3-pyridinyl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESNc1ccc(C=NNc2ncnc3c2cnn3-c2ccccc2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H14N8.C2HF3O2/c18-15-7-6-12(8-19-15)9-22-24-16-14-10-23-25(17(14)21-11-20-16)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-11H,(H2,18,19)(H,20,21,24);(H,6,7)
InChIKeyUNLHNSLILCQKRJ-UHFFFAOYSA-N
MW444.38 g/mol
LogP2.87
Rot. Bonds4

About N-[(6-amino-3-pyridinyl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

N-[(6-amino-3-pyridinyl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 86601909) has the molecular formula C19H15F3N8O2 and a molecular weight of 444.38 g/mol. Its IUPAC name is N-[(6-amino-3-pyridinyl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(6-amino-3-pyridinyl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID86601909
Molecular FormulaC19H15F3N8O2
Molecular Weight444.38 g/mol
Exact Mass444.13
IUPAC NameN-[(6-amino-3-pyridinyl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESNc1ccc(C=NNc2ncnc3c2cnn3-c2ccccc2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H14N8.C2HF3O2/c18-15-7-6-12(8-19-15)9-22-24-16-14-10-23-25(17(14)21-11-20-16)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-11H,(H2,18,19)(H,20,21,24);(H,6,7)
InChIKeyUNLHNSLILCQKRJ-UHFFFAOYSA-N
XLogP2.87
TPSA144.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(dimethylamino)phenyl]methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 3741959
N',N'-dimethyl-N-[5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-pyridinyl]ethane-1,2-diamine
CID 72636240
2,3-dimethoxy-5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 72636247
2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide
CID 43235572
2,4-dibromo-6-[(Z)-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 135873537
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 135699371
N-(2,2-dimethylpropyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 61168228
N-[(3-methylphenyl)methylideneamino]-1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 175967320
N-methyl-2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide
CID 43215057
1-(4-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine
CID 78416977
1-[3-(propylamino)phenyl]-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine
CID 53239979
S-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl) carbamothioate
CID 88782245

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-3-pyridinyl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(6-amino-3-pyridinyl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 86601909) is N-[(6-amino-3-pyridinyl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(6-amino-3-pyridinyl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(6-amino-3-pyridinyl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is Nc1ccc(C=NNc2ncnc3c2cnn3-c2ccccc2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(6-amino-3-pyridinyl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is UNLHNSLILCQKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N8.C2HF3O2/c18-15-7-6-12(8-19-15)9-22-24-16-14-10-23-25(17(14)21-11-20-16)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-11H,(H2,18,19)(H,20,21,24);(H,6,7).
What are the key properties of N-[(6-amino-3-pyridinyl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
N-[(6-amino-3-pyridinyl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 444.38 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-3-pyridinyl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86601909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).