methanol;2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidine

C19H18F3N5OS — CID 172582355

IUPACmethanol;2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidine
SMILESCO.Cn1cc2cc(-c3ncc4cc(C5CC(C(F)(F)F)C5)sc4n3)cnc2n1
InChIInChI=1S/C18H14F3N5S.CH4O/c1-26-8-12-2-10(6-23-16(12)25-26)15-22-7-11-5-14(27-17(11)24-15)9-3-13(4-9)18(19,20)21;1-2/h2,5-9,13H,3-4H2,1H3;2H,1H3
InChIKeyIKPNLWMKMDJLPT-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.30
Rot. Bonds2

About methanol;2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidine

methanol;2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidine (PubChem CID 172582355) has the molecular formula C19H18F3N5OS and a molecular weight of 421.45 g/mol. Its IUPAC name is methanol;2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Namemethanol;2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidine
PubChem CID172582355
Molecular FormulaC19H18F3N5OS
Molecular Weight421.45 g/mol
Exact Mass421.12
IUPAC Namemethanol;2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidine
SMILESCO.Cn1cc2cc(-c3ncc4cc(C5CC(C(F)(F)F)C5)sc4n3)cnc2n1
InChIInChI=1S/C18H14F3N5S.CH4O/c1-26-8-12-2-10(6-23-16(12)25-26)15-22-7-11-5-14(27-17(11)24-15)9-3-13(4-9)18(19,20)21;1-2/h2,5-9,13H,3-4H2,1H3;2H,1H3
InChIKeyIKPNLWMKMDJLPT-UHFFFAOYSA-N
XLogP4.30
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol
CID 172542157
3-(methyliminomethyl)-5-[6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidin-2-yl]pyridin-2-amine
CID 172582405
2-cyclobutyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridine;methanol
CID 172582685
3,3-dimethyl-1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]cyclobutan-1-ol
CID 172542176
(R)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-[3-(trifluoromethyl)cyclobutyl]methanol
CID 172542089
6-cyclobutyl-2-(2-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-d]pyrimidine
CID 172582732
2-(2-methoxycyclobutyl)-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridine
CID 172582490
1,1,1-trifluoro-2-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]propan-2-ol
CID 172542139
5-(6-cyclobutylthieno[2,3-d]pyrimidin-2-yl)-2-N-methylpyridine-2,3-diamine;tetrafluoromethane
CID 172582587
[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-(oxan-4-yl)methanediol
CID 172582722
[4-cyclopropyl-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone
CID 172583403
1-(2-methylpyrazolo[3,4-b]pyridin-5-yl)ethanone
CID 168803143

Frequently Asked Questions

What is the IUPAC name of methanol;2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidine?
The IUPAC name of methanol;2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidine (CID 172582355) is methanol;2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for methanol;2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidine?
The canonical SMILES for methanol;2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidine is CO.Cn1cc2cc(-c3ncc4cc(C5CC(C(F)(F)F)C5)sc4n3)cnc2n1.
What is the InChIKey of methanol;2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidine?
The InChIKey is IKPNLWMKMDJLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5S.CH4O/c1-26-8-12-2-10(6-23-16(12)25-26)15-22-7-11-5-14(27-17(11)24-15)9-3-13(4-9)18(19,20)21;1-2/h2,5-9,13H,3-4H2,1H3;2H,1H3.
What are the key properties of methanol;2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidine?
methanol;2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidine has a molecular weight of 421.45 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 172582355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).