3-[4-amino-6-[(2-fluoro-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile

C19H12FN5OS — CID 45275071

IUPAC3-[4-amino-6-[(2-fluoro-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)c3cc(C(O)c4cccnc4F)sc3n2)c1
InChIInChI=1S/C19H12FN5OS/c20-16-12(5-2-6-23-16)15(26)14-8-13-17(22)24-18(25-19(13)27-14)11-4-1-3-10(7-11)9-21/h1-8,15,26H,(H2,22,24,25)
InChIKeyPMEIDXNZNFFUMY-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.43
Rot. Bonds3

About 3-[4-amino-6-[(2-fluoro-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile

3-[4-amino-6-[(2-fluoro-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (PubChem CID 45275071) has the molecular formula C19H12FN5OS and a molecular weight of 377.40 g/mol. Its IUPAC name is 3-[4-amino-6-[(2-fluoro-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-amino-6-[(2-fluoro-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
PubChem CID45275071
Molecular FormulaC19H12FN5OS
Molecular Weight377.40 g/mol
Exact Mass377.07
IUPAC Name3-[4-amino-6-[(2-fluoro-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)c3cc(C(O)c4cccnc4F)sc3n2)c1
InChIInChI=1S/C19H12FN5OS/c20-16-12(5-2-6-23-16)15(26)14-8-13-17(22)24-18(25-19(13)27-14)11-4-1-3-10(7-11)9-21/h1-8,15,26H,(H2,22,24,25)
InChIKeyPMEIDXNZNFFUMY-UHFFFAOYSA-N
XLogP3.43
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-6-[(2-fluoro-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[4-amino-6-[(2-fluoro-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (CID 45275071) is 3-[4-amino-6-[(2-fluoro-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-amino-6-[(2-fluoro-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-amino-6-[(2-fluoro-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is N#Cc1cccc(-c2nc(N)c3cc(C(O)c4cccnc4F)sc3n2)c1.
What is the InChIKey of 3-[4-amino-6-[(2-fluoro-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The InChIKey is PMEIDXNZNFFUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FN5OS/c20-16-12(5-2-6-23-16)15(26)14-8-13-17(22)24-18(25-19(13)27-14)11-4-1-3-10(7-11)9-21/h1-8,15,26H,(H2,22,24,25).
What are the key properties of 3-[4-amino-6-[(2-fluoro-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
3-[4-amino-6-[(2-fluoro-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile has a molecular weight of 377.40 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-6-[(2-fluoro-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 45275071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).