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

C18H11FN6OS — CID 56952816

IUPAC3-fluoro-2-[4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1nc2ccnc(Nc3cc(CO)ncn3)c2s1
InChIInChI=1S/C18H11FN6OS/c19-12-3-1-2-10(7-20)15(12)18-24-13-4-5-21-17(16(13)27-18)25-14-6-11(8-26)22-9-23-14/h1-6,9,26H,8H2,(H,21,22,23,25)
InChIKeyITSCGKODQDPMHV-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.39
Rot. Bonds4

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

3-fluoro-2-[4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile (PubChem CID 56952816) has the molecular formula C18H11FN6OS and a molecular weight of 378.39 g/mol. Its IUPAC name is 3-fluoro-2-[4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile
PubChem CID56952816
Molecular FormulaC18H11FN6OS
Molecular Weight378.39 g/mol
Exact Mass378.07
IUPAC Name3-fluoro-2-[4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1nc2ccnc(Nc3cc(CO)ncn3)c2s1
InChIInChI=1S/C18H11FN6OS/c19-12-3-1-2-10(7-20)15(12)18-24-13-4-5-21-17(16(13)27-18)25-14-6-11(8-26)22-9-23-14/h1-6,9,26H,8H2,(H,21,22,23,25)
InChIKeyITSCGKODQDPMHV-UHFFFAOYSA-N
XLogP3.39
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile?
The IUPAC name of 3-fluoro-2-[4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile (CID 56952816) is 3-fluoro-2-[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-[4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile?
The canonical SMILES for 3-fluoro-2-[4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile is N#Cc1cccc(F)c1-c1nc2ccnc(Nc3cc(CO)ncn3)c2s1.
What is the InChIKey of 3-fluoro-2-[4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile?
The InChIKey is ITSCGKODQDPMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN6OS/c19-12-3-1-2-10(7-20)15(12)18-24-13-4-5-21-17(16(13)27-18)25-14-6-11(8-26)22-9-23-14/h1-6,9,26H,8H2,(H,21,22,23,25).
What are the key properties of 3-fluoro-2-[4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile?
3-fluoro-2-[4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile has a molecular weight of 378.39 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 56952816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).