4-[3-(8-amino-6-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid

C23H18F3N5O3S — CID 155341170

IUPAC4-[3-(8-amino-6-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid
SMILESCc1cc2cnc(-c3cccc(C#CC(C)(O)c4nccs4)c3)nc2c(N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H17N5OS.C2HF3O2/c1-13-10-16-12-24-19(26-17(16)18(22)25-13)15-5-3-4-14(11-15)6-7-21(2,27)20-23-8-9-28-20;3-2(4,5)1(6)7/h3-5,8-12,27H,1-2H3,(H2,22,25);(H,6,7)
InChIKeyPOXSARSOPBOGHU-UHFFFAOYSA-N
MW501.49 g/mol
LogP3.93
Rot. Bonds2

About 4-[3-(8-amino-6-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid

4-[3-(8-amino-6-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 155341170) has the molecular formula C23H18F3N5O3S and a molecular weight of 501.49 g/mol. Its IUPAC name is 4-[3-(8-amino-6-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[3-(8-amino-6-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid
PubChem CID155341170
Molecular FormulaC23H18F3N5O3S
Molecular Weight501.49 g/mol
Exact Mass501.11
IUPAC Name4-[3-(8-amino-6-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid
SMILESCc1cc2cnc(-c3cccc(C#CC(C)(O)c4nccs4)c3)nc2c(N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H17N5OS.C2HF3O2/c1-13-10-16-12-24-19(26-17(16)18(22)25-13)15-5-3-4-14(11-15)6-7-21(2,27)20-23-8-9-28-20;3-2(4,5)1(6)7/h3-5,8-12,27H,1-2H3,(H2,22,25);(H,6,7)
InChIKeyPOXSARSOPBOGHU-UHFFFAOYSA-N
XLogP3.93
TPSA135.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(8-amino-6-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[3-(8-amino-6-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid (CID 155341170) is 4-[3-(8-amino-6-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[3-(8-amino-6-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[3-(8-amino-6-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid is Cc1cc2cnc(-c3cccc(C#CC(C)(O)c4nccs4)c3)nc2c(N)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[3-(8-amino-6-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid?
The InChIKey is POXSARSOPBOGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5OS.C2HF3O2/c1-13-10-16-12-24-19(26-17(16)18(22)25-13)15-5-3-4-14(11-15)6-7-21(2,27)20-23-8-9-28-20;3-2(4,5)1(6)7/h3-5,8-12,27H,1-2H3,(H2,22,25);(H,6,7).
What are the key properties of 4-[3-(8-amino-6-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid?
4-[3-(8-amino-6-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 501.49 g/mol, XLogP of 3.93, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(8-amino-6-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155341170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).