4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C17H19F3N6O2 — CID 172780976

IUPAC4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCn1cc(Nc2nccc(C3=CC4CCC(C3)N4)n2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N6.C2HF3O2/c1-21-9-13(8-17-21)19-15-16-5-4-14(20-15)10-6-11-2-3-12(7-10)18-11;3-2(4,5)1(6)7/h4-6,8-9,11-12,18H,2-3,7H2,1H3,(H,16,19,20);(H,6,7)
InChIKeyOGCQAPFFVXUDSW-UHFFFAOYSA-N
MW396.37 g/mol
LogP2.49
Rot. Bonds3

About 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 172780976) has the molecular formula C17H19F3N6O2 and a molecular weight of 396.37 g/mol. Its IUPAC name is 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID172780976
Molecular FormulaC17H19F3N6O2
Molecular Weight396.37 g/mol
Exact Mass396.15
IUPAC Name4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCn1cc(Nc2nccc(C3=CC4CCC(C3)N4)n2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N6.C2HF3O2/c1-21-9-13(8-17-21)19-15-16-5-4-14(20-15)10-6-11-2-3-12(7-10)18-11;3-2(4,5)1(6)7/h4-6,8-9,11-12,18H,2-3,7H2,1H3,(H,16,19,20);(H,6,7)
InChIKeyOGCQAPFFVXUDSW-UHFFFAOYSA-N
XLogP2.49
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 172780976) is 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4)n2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is OGCQAPFFVXUDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6.C2HF3O2/c1-21-9-13(8-17-21)19-15-16-5-4-14(20-15)10-6-11-2-3-12(7-10)18-11;3-2(4,5)1(6)7/h4-6,8-9,11-12,18H,2-3,7H2,1H3,(H,16,19,20);(H,6,7).
What are the key properties of 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 396.37 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172780976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).