3,3-difluoro-1-[6-[2-(methylamino)pyrimidin-5-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol

C16H14F2N4OS — CID 172542271

IUPAC3,3-difluoro-1-[6-[2-(methylamino)pyrimidin-5-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol
SMILESCNc1ncc(-c2ccc3cc(C4(O)CC(F)(F)C4)sc3n2)cn1
InChIInChI=1S/C16H14F2N4OS/c1-19-14-20-5-10(6-21-14)11-3-2-9-4-12(24-13(9)22-11)15(23)7-16(17,18)8-15/h2-6,23H,7-8H2,1H3,(H,19,20,21)
InChIKeyODPBGGVDNXCDAS-UHFFFAOYSA-N
MW348.38 g/mol
LogP3.41
Rot. Bonds3

About 3,3-difluoro-1-[6-[2-(methylamino)pyrimidin-5-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol

3,3-difluoro-1-[6-[2-(methylamino)pyrimidin-5-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol (PubChem CID 172542271) has the molecular formula C16H14F2N4OS and a molecular weight of 348.38 g/mol. Its IUPAC name is 3,3-difluoro-1-[6-[2-(methylamino)pyrimidin-5-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3,3-difluoro-1-[6-[2-(methylamino)pyrimidin-5-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol
PubChem CID172542271
Molecular FormulaC16H14F2N4OS
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC Name3,3-difluoro-1-[6-[2-(methylamino)pyrimidin-5-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol
SMILESCNc1ncc(-c2ccc3cc(C4(O)CC(F)(F)C4)sc3n2)cn1
InChIInChI=1S/C16H14F2N4OS/c1-19-14-20-5-10(6-21-14)11-3-2-9-4-12(24-13(9)22-11)15(23)7-16(17,18)8-15/h2-6,23H,7-8H2,1H3,(H,19,20,21)
InChIKeyODPBGGVDNXCDAS-UHFFFAOYSA-N
XLogP3.41
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[6-[2-(methylamino)pyrimidin-5-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol?
The IUPAC name of 3,3-difluoro-1-[6-[2-(methylamino)pyrimidin-5-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol (CID 172542271) is 3,3-difluoro-1-[6-[2-(methylamino)pyrimidin-5-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol.
What is the SMILES notation for 3,3-difluoro-1-[6-[2-(methylamino)pyrimidin-5-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol?
The canonical SMILES for 3,3-difluoro-1-[6-[2-(methylamino)pyrimidin-5-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol is CNc1ncc(-c2ccc3cc(C4(O)CC(F)(F)C4)sc3n2)cn1.
What is the InChIKey of 3,3-difluoro-1-[6-[2-(methylamino)pyrimidin-5-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol?
The InChIKey is ODPBGGVDNXCDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4OS/c1-19-14-20-5-10(6-21-14)11-3-2-9-4-12(24-13(9)22-11)15(23)7-16(17,18)8-15/h2-6,23H,7-8H2,1H3,(H,19,20,21).
What are the key properties of 3,3-difluoro-1-[6-[2-(methylamino)pyrimidin-5-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol?
3,3-difluoro-1-[6-[2-(methylamino)pyrimidin-5-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol has a molecular weight of 348.38 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[6-[2-(methylamino)pyrimidin-5-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 172542271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).