1-[4-amino-2-[5-(difluoromethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-1-(3-fluoro-2-pyridinyl)ethanol

C18H13F3N4O2S — CID 45136853

IUPAC1-[4-amino-2-[5-(difluoromethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-1-(3-fluoro-2-pyridinyl)ethanol
SMILESCC(O)(c1cc2c(N)nc(-c3ccc(C(F)F)o3)nc2s1)c1ncccc1F
InChIInChI=1S/C18H13F3N4O2S/c1-18(26,13-9(19)3-2-6-23-13)12-7-8-15(22)24-16(25-17(8)28-12)11-5-4-10(27-11)14(20)21/h2-7,14,26H,1H3,(H2,22,24,25)
InChIKeyAGZNRYRFWAAIML-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.26
Rot. Bonds4

About 1-[4-amino-2-[5-(difluoromethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-1-(3-fluoro-2-pyridinyl)ethanol

1-[4-amino-2-[5-(difluoromethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-1-(3-fluoro-2-pyridinyl)ethanol (PubChem CID 45136853) has the molecular formula C18H13F3N4O2S and a molecular weight of 406.39 g/mol. Its IUPAC name is 1-[4-amino-2-[5-(difluoromethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-1-(3-fluoro-2-pyridinyl)ethanol.

Molecular Properties

Compound Name1-[4-amino-2-[5-(difluoromethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-1-(3-fluoro-2-pyridinyl)ethanol
PubChem CID45136853
Molecular FormulaC18H13F3N4O2S
Molecular Weight406.39 g/mol
Exact Mass406.07
IUPAC Name1-[4-amino-2-[5-(difluoromethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-1-(3-fluoro-2-pyridinyl)ethanol
SMILESCC(O)(c1cc2c(N)nc(-c3ccc(C(F)F)o3)nc2s1)c1ncccc1F
InChIInChI=1S/C18H13F3N4O2S/c1-18(26,13-9(19)3-2-6-23-13)12-7-8-15(22)24-16(25-17(8)28-12)11-5-4-10(27-11)14(20)21/h2-7,14,26H,1H3,(H2,22,24,25)
InChIKeyAGZNRYRFWAAIML-UHFFFAOYSA-N
XLogP4.26
TPSA98.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-[5-(difluoromethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-1-(3-fluoro-2-pyridinyl)ethanol?
The IUPAC name of 1-[4-amino-2-[5-(difluoromethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-1-(3-fluoro-2-pyridinyl)ethanol (CID 45136853) is 1-[4-amino-2-[5-(difluoromethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-1-(3-fluoro-2-pyridinyl)ethanol.
What is the SMILES notation for 1-[4-amino-2-[5-(difluoromethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-1-(3-fluoro-2-pyridinyl)ethanol?
The canonical SMILES for 1-[4-amino-2-[5-(difluoromethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-1-(3-fluoro-2-pyridinyl)ethanol is CC(O)(c1cc2c(N)nc(-c3ccc(C(F)F)o3)nc2s1)c1ncccc1F.
What is the InChIKey of 1-[4-amino-2-[5-(difluoromethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-1-(3-fluoro-2-pyridinyl)ethanol?
The InChIKey is AGZNRYRFWAAIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O2S/c1-18(26,13-9(19)3-2-6-23-13)12-7-8-15(22)24-16(25-17(8)28-12)11-5-4-10(27-11)14(20)21/h2-7,14,26H,1H3,(H2,22,24,25).
What are the key properties of 1-[4-amino-2-[5-(difluoromethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-1-(3-fluoro-2-pyridinyl)ethanol?
1-[4-amino-2-[5-(difluoromethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-1-(3-fluoro-2-pyridinyl)ethanol has a molecular weight of 406.39 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-[5-(difluoromethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-1-(3-fluoro-2-pyridinyl)ethanol is sourced from PubChem (CID 45136853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).