3-fluoro-2-[7-fluoro-4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile

C18H10F2N6OS — CID 56952914

IUPAC3-fluoro-2-[7-fluoro-4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1nc2c(F)cnc(Nc3cc(CO)ncn3)c2s1
InChIInChI=1S/C18H10F2N6OS/c19-11-3-1-2-9(5-21)14(11)18-26-15-12(20)6-22-17(16(15)28-18)25-13-4-10(7-27)23-8-24-13/h1-4,6,8,27H,7H2,(H,22,23,24,25)
InChIKeyAWFNOFDQEZHBSC-UHFFFAOYSA-N
MW396.38 g/mol
LogP3.53
Rot. Bonds4

About 3-fluoro-2-[7-fluoro-4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile

3-fluoro-2-[7-fluoro-4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile (PubChem CID 56952914) has the molecular formula C18H10F2N6OS and a molecular weight of 396.38 g/mol. Its IUPAC name is 3-fluoro-2-[7-fluoro-4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[7-fluoro-4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile
PubChem CID56952914
Molecular FormulaC18H10F2N6OS
Molecular Weight396.38 g/mol
Exact Mass396.06
IUPAC Name3-fluoro-2-[7-fluoro-4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1nc2c(F)cnc(Nc3cc(CO)ncn3)c2s1
InChIInChI=1S/C18H10F2N6OS/c19-11-3-1-2-9(5-21)14(11)18-26-15-12(20)6-22-17(16(15)28-18)25-13-4-10(7-27)23-8-24-13/h1-4,6,8,27H,7H2,(H,22,23,24,25)
InChIKeyAWFNOFDQEZHBSC-UHFFFAOYSA-N
XLogP3.53
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[7-fluoro-4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile?
The IUPAC name of 3-fluoro-2-[7-fluoro-4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile (CID 56952914) is 3-fluoro-2-[7-fluoro-4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-2-[7-fluoro-4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile?
The canonical SMILES for 3-fluoro-2-[7-fluoro-4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile is N#Cc1cccc(F)c1-c1nc2c(F)cnc(Nc3cc(CO)ncn3)c2s1.
What is the InChIKey of 3-fluoro-2-[7-fluoro-4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile?
The InChIKey is AWFNOFDQEZHBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F2N6OS/c19-11-3-1-2-9(5-21)14(11)18-26-15-12(20)6-22-17(16(15)28-18)25-13-4-10(7-27)23-8-24-13/h1-4,6,8,27H,7H2,(H,22,23,24,25).
What are the key properties of 3-fluoro-2-[7-fluoro-4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile?
3-fluoro-2-[7-fluoro-4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile has a molecular weight of 396.38 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[7-fluoro-4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 56952914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).