N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C17H17F3N4O2S — CID 16663068

IUPACN-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(C#Cc2cnc(NC3CCCC3)nc2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16N4S.C2HF3O2/c1-11-18-14(10-20-11)7-6-12-8-16-15(17-9-12)19-13-4-2-3-5-13;3-2(4,5)1(6)7/h8-10,13H,2-5H2,1H3,(H,16,17,19);(H,6,7)
InChIKeyBHXMFDUCRYMIKD-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.63
Rot. Bonds2

About N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 16663068) has the molecular formula C17H17F3N4O2S and a molecular weight of 398.41 g/mol. Its IUPAC name is N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID16663068
Molecular FormulaC17H17F3N4O2S
Molecular Weight398.41 g/mol
Exact Mass398.10
IUPAC NameN-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(C#Cc2cnc(NC3CCCC3)nc2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16N4S.C2HF3O2/c1-11-18-14(10-20-11)7-6-12-8-16-15(17-9-12)19-13-4-2-3-5-13;3-2(4,5)1(6)7/h8-10,13H,2-5H2,1H3,(H,16,17,19);(H,6,7)
InChIKeyBHXMFDUCRYMIKD-UHFFFAOYSA-N
XLogP3.63
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine
CID 57823034
N-butan-2-yl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine
CID 16662483
N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine
CID 16663069
2-[(4-{2-[[5-(Cyclopentylamino)pyrimidin-2-yl](heptyl)amino]ethyl}-1,3-thiazol-2-yl)thio]-2-methylpropionic acid trifluoroacetate
CID 67396771
N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetate
CID 74982838
4-[2-[2-(Azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2,2,2-trifluoroacetate
CID 74982873
N-butan-2-yl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetate
CID 74982874
2-Methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2,2,2-trifluoroacetate
CID 74982876
2-Methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;2,2,2-trifluoroacetate
CID 74982877
4-[5-[2-(2-Methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;2,2,2-trifluoroacetate
CID 74982879
N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetate
CID 74982880
2-Methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2,2,2-trifluoroacetate
CID 74982881

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 16663068) is N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cc1nc(C#Cc2cnc(NC3CCCC3)nc2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is BHXMFDUCRYMIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S.C2HF3O2/c1-11-18-14(10-20-11)7-6-12-8-16-15(17-9-12)19-13-4-2-3-5-13;3-2(4,5)1(6)7/h8-10,13H,2-5H2,1H3,(H,16,17,19);(H,6,7).
What are the key properties of N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 398.41 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16663068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).