4-[3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C18H20F3N7O2S — CID 154884640

IUPAC4-[3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nccc(N2CCCC(Cn3cc(-c4ccsc4)nn3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N7S.C2HF3O2/c17-16-18-5-3-15(19-16)22-6-1-2-12(8-22)9-23-10-14(20-21-23)13-4-7-24-11-13;3-2(4,5)1(6)7/h3-5,7,10-12H,1-2,6,8-9H2,(H2,17,18,19);(H,6,7)
InChIKeyGCXJLPSBYWIZLV-UHFFFAOYSA-N
MW455.47 g/mol
LogP2.93
Rot. Bonds4

About 4-[3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-[3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 154884640) has the molecular formula C18H20F3N7O2S and a molecular weight of 455.47 g/mol. Its IUPAC name is 4-[3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID154884640
Molecular FormulaC18H20F3N7O2S
Molecular Weight455.47 g/mol
Exact Mass455.14
IUPAC Name4-[3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nccc(N2CCCC(Cn3cc(-c4ccsc4)nn3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N7S.C2HF3O2/c17-16-18-5-3-15(19-16)22-6-1-2-12(8-22)9-23-10-14(20-21-23)13-4-7-24-11-13;3-2(4,5)1(6)7/h3-5,7,10-12H,1-2,6,8-9H2,(H2,17,18,19);(H,6,7)
InChIKeyGCXJLPSBYWIZLV-UHFFFAOYSA-N
XLogP2.93
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 154884640) is 4-[3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Nc1nccc(N2CCCC(Cn3cc(-c4ccsc4)nn3)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is GCXJLPSBYWIZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7S.C2HF3O2/c17-16-18-5-3-15(19-16)22-6-1-2-12(8-22)9-23-10-14(20-21-23)13-4-7-24-11-13;3-2(4,5)1(6)7/h3-5,7,10-12H,1-2,6,8-9H2,(H2,17,18,19);(H,6,7).
What are the key properties of 4-[3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-[3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 455.47 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154884640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).