3-(difluoromethyl)-1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]cyclobutan-1-ol

C18H15F2N5OS — CID 172542183

IUPAC3-(difluoromethyl)-1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]cyclobutan-1-ol
SMILESCn1cc2cc(-c3ncc4cc(C5(O)CC(C(F)F)C5)sc4n3)cnc2n1
InChIInChI=1S/C18H15F2N5OS/c1-25-8-11-2-9(6-22-16(11)24-25)15-21-7-10-3-13(27-17(10)23-15)18(26)4-12(5-18)14(19)20/h2-3,6-8,12,14,26H,4-5H2,1H3
InChIKeyDAHNAEDZIUAGSJ-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.50
Rot. Bonds3

About 3-(difluoromethyl)-1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]cyclobutan-1-ol

3-(difluoromethyl)-1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]cyclobutan-1-ol (PubChem CID 172542183) has the molecular formula C18H15F2N5OS and a molecular weight of 387.42 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-(difluoromethyl)-1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]cyclobutan-1-ol
PubChem CID172542183
Molecular FormulaC18H15F2N5OS
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC Name3-(difluoromethyl)-1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]cyclobutan-1-ol
SMILESCn1cc2cc(-c3ncc4cc(C5(O)CC(C(F)F)C5)sc4n3)cnc2n1
InChIInChI=1S/C18H15F2N5OS/c1-25-8-11-2-9(6-22-16(11)24-25)15-21-7-10-3-13(27-17(10)23-15)18(26)4-12(5-18)14(19)20/h2-3,6-8,12,14,26H,4-5H2,1H3
InChIKeyDAHNAEDZIUAGSJ-UHFFFAOYSA-N
XLogP3.50
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[6-(2-Methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol
CID 172542130
5-[6-(2-Methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]spiro[2.3]hexan-5-ol
CID 172542222
3,3-Dimethyl-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol
CID 172542572
2,2,2-Trifluoro-1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol
CID 86297873
2,2,2-Trifluoro-1-[4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol
CID 90453099
[5-Ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanol
CID 144222668
1-[2-([1,2,4]Triazolo[4,3-a]pyrimidin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol
CID 172542036
1-[2-(1-Methylpyrazol-4-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol
CID 172542041
1-[5-(2-Methylpyrazolo[3,4-b]pyridin-5-yl)thieno[3,2-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol
CID 172542042
(R)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanol
CID 172542045
(2,2-Difluorocyclopropyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 172542049
3,3-difluoro-1-[6-(2H-triazolo[4,5-b]pyridin-6-yl)thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol
CID 172542056

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]cyclobutan-1-ol?
The IUPAC name of 3-(difluoromethyl)-1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]cyclobutan-1-ol (CID 172542183) is 3-(difluoromethyl)-1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-(difluoromethyl)-1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]cyclobutan-1-ol?
The canonical SMILES for 3-(difluoromethyl)-1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]cyclobutan-1-ol is Cn1cc2cc(-c3ncc4cc(C5(O)CC(C(F)F)C5)sc4n3)cnc2n1.
What is the InChIKey of 3-(difluoromethyl)-1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]cyclobutan-1-ol?
The InChIKey is DAHNAEDZIUAGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5OS/c1-25-8-11-2-9(6-22-16(11)24-25)15-21-7-10-3-13(27-17(10)23-15)18(26)4-12(5-18)14(19)20/h2-3,6-8,12,14,26H,4-5H2,1H3.
What are the key properties of 3-(difluoromethyl)-1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]cyclobutan-1-ol?
3-(difluoromethyl)-1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]cyclobutan-1-ol has a molecular weight of 387.42 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]cyclobutan-1-ol is sourced from PubChem (CID 172542183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).