2-[[4-amino-2-[5-(1,1-difluoroethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]pyridin-3-ol

C18H14F2N4O3S — CID 70901306

IUPAC2-[[4-amino-2-[5-(1,1-difluoroethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]pyridin-3-ol
SMILESCC(F)(F)c1ccc(-c2nc(N)c3cc(C(O)c4ncccc4O)sc3n2)o1
InChIInChI=1S/C18H14F2N4O3S/c1-18(19,20)12-5-4-10(27-12)16-23-15(21)8-7-11(28-17(8)24-16)14(26)13-9(25)3-2-6-22-13/h2-7,14,25-26H,1H3,(H2,21,23,24)
InChIKeyNDVOESYCLKNHTE-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.83
Rot. Bonds4

About 2-[[4-amino-2-[5-(1,1-difluoroethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]pyridin-3-ol

2-[[4-amino-2-[5-(1,1-difluoroethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]pyridin-3-ol (PubChem CID 70901306) has the molecular formula C18H14F2N4O3S and a molecular weight of 404.40 g/mol. Its IUPAC name is 2-[[4-amino-2-[5-(1,1-difluoroethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]pyridin-3-ol.

Molecular Properties

Compound Name2-[[4-amino-2-[5-(1,1-difluoroethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]pyridin-3-ol
PubChem CID70901306
Molecular FormulaC18H14F2N4O3S
Molecular Weight404.40 g/mol
Exact Mass404.08
IUPAC Name2-[[4-amino-2-[5-(1,1-difluoroethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]pyridin-3-ol
SMILESCC(F)(F)c1ccc(-c2nc(N)c3cc(C(O)c4ncccc4O)sc3n2)o1
InChIInChI=1S/C18H14F2N4O3S/c1-18(19,20)12-5-4-10(27-12)16-23-15(21)8-7-11(28-17(8)24-16)14(26)13-9(25)3-2-6-22-13/h2-7,14,25-26H,1H3,(H2,21,23,24)
InChIKeyNDVOESYCLKNHTE-UHFFFAOYSA-N
XLogP3.83
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[5-(1,1-difluoroethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]pyridin-3-ol?
The IUPAC name of 2-[[4-amino-2-[5-(1,1-difluoroethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]pyridin-3-ol (CID 70901306) is 2-[[4-amino-2-[5-(1,1-difluoroethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]pyridin-3-ol.
What is the SMILES notation for 2-[[4-amino-2-[5-(1,1-difluoroethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]pyridin-3-ol?
The canonical SMILES for 2-[[4-amino-2-[5-(1,1-difluoroethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]pyridin-3-ol is CC(F)(F)c1ccc(-c2nc(N)c3cc(C(O)c4ncccc4O)sc3n2)o1.
What is the InChIKey of 2-[[4-amino-2-[5-(1,1-difluoroethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]pyridin-3-ol?
The InChIKey is NDVOESYCLKNHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O3S/c1-18(19,20)12-5-4-10(27-12)16-23-15(21)8-7-11(28-17(8)24-16)14(26)13-9(25)3-2-6-22-13/h2-7,14,25-26H,1H3,(H2,21,23,24).
What are the key properties of 2-[[4-amino-2-[5-(1,1-difluoroethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]pyridin-3-ol?
2-[[4-amino-2-[5-(1,1-difluoroethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]pyridin-3-ol has a molecular weight of 404.40 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[5-(1,1-difluoroethyl)furan-2-yl]thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]pyridin-3-ol is sourced from PubChem (CID 70901306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).