[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2,2-difluorocyclopropyl)pyrimidin-4-yl]methanethiol

C14H12F4N4OS — CID 134505303

IUPAC[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2,2-difluorocyclopropyl)pyrimidin-4-yl]methanethiol
SMILESNc1ncc(-c2cc(CS)nc(C3CC3(F)F)n2)cc1OC(F)F
InChIInChI=1S/C14H12F4N4OS/c15-13(16)23-10-1-6(4-20-11(10)19)9-2-7(5-24)21-12(22-9)8-3-14(8,17)18/h1-2,4,8,13,24H,3,5H2,(H2,19,20)
InChIKeyDUKKYGIBUPJJJT-UHFFFAOYSA-N
MW360.34 g/mol
LogP3.27
Rot. Bonds5

About [6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2,2-difluorocyclopropyl)pyrimidin-4-yl]methanethiol

[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2,2-difluorocyclopropyl)pyrimidin-4-yl]methanethiol (PubChem CID 134505303) has the molecular formula C14H12F4N4OS and a molecular weight of 360.34 g/mol. Its IUPAC name is [6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2,2-difluorocyclopropyl)pyrimidin-4-yl]methanethiol.

Molecular Properties

Compound Name[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2,2-difluorocyclopropyl)pyrimidin-4-yl]methanethiol
PubChem CID134505303
Molecular FormulaC14H12F4N4OS
Molecular Weight360.34 g/mol
Exact Mass360.07
IUPAC Name[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2,2-difluorocyclopropyl)pyrimidin-4-yl]methanethiol
SMILESNc1ncc(-c2cc(CS)nc(C3CC3(F)F)n2)cc1OC(F)F
InChIInChI=1S/C14H12F4N4OS/c15-13(16)23-10-1-6(4-20-11(10)19)9-2-7(5-24)21-12(22-9)8-3-14(8,17)18/h1-2,4,8,13,24H,3,5H2,(H2,19,20)
InChIKeyDUKKYGIBUPJJJT-UHFFFAOYSA-N
XLogP3.27
TPSA73.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2,2-difluorocyclopropyl)pyrimidin-4-yl]methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[5-(3,3-difluoro-6-bicyclo[3.1.0]hexanyl)-1-propan-2-ylpyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 140678110
5-[2-(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 135188749
3-(difluoromethoxy)-5-[2-(3-fluorocyclobutyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine
CID 135188743
5-[2-cyclopropyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 123252960
3-[3-[2-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-6-cyclopropyl-4-pyridinyl]azetidin-1-yl]propan-1-ol
CID 134505321
5-[2-(azetidin-1-yl)-6-(3,4-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 123979422
3-(difluoromethoxy)-5-[6-morpholin-4-yl-2-[1-(trifluoromethyl)cyclopropyl]pyrimidin-4-yl]pyridin-2-amine
CID 144739968
5-[6-(azetidin-1-yl)-2-(3-fluoropyrrolidin-1-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 123851386
3-(difluoromethoxy)-5-[2-[(3R)-3-fluorocyclopentyl]-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyridin-2-amine
CID 127037511
5-[2-(1-bicyclo[2.2.2]octanyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 154931395
3-(difluoromethoxy)-5-[2-ethyl-6-[3-(oxolan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]pyridin-2-amine
CID 123236688
6-[3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-1-butan-2-ylpyrazol-5-yl]bicyclo[3.1.0]hexan-3-ol
CID 123237556

Frequently Asked Questions

What is the IUPAC name of [6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2,2-difluorocyclopropyl)pyrimidin-4-yl]methanethiol?
The IUPAC name of [6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2,2-difluorocyclopropyl)pyrimidin-4-yl]methanethiol (CID 134505303) is [6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2,2-difluorocyclopropyl)pyrimidin-4-yl]methanethiol.
What is the SMILES notation for [6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2,2-difluorocyclopropyl)pyrimidin-4-yl]methanethiol?
The canonical SMILES for [6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2,2-difluorocyclopropyl)pyrimidin-4-yl]methanethiol is Nc1ncc(-c2cc(CS)nc(C3CC3(F)F)n2)cc1OC(F)F.
What is the InChIKey of [6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2,2-difluorocyclopropyl)pyrimidin-4-yl]methanethiol?
The InChIKey is DUKKYGIBUPJJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N4OS/c15-13(16)23-10-1-6(4-20-11(10)19)9-2-7(5-24)21-12(22-9)8-3-14(8,17)18/h1-2,4,8,13,24H,3,5H2,(H2,19,20).
What are the key properties of [6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2,2-difluorocyclopropyl)pyrimidin-4-yl]methanethiol?
[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2,2-difluorocyclopropyl)pyrimidin-4-yl]methanethiol has a molecular weight of 360.34 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2,2-difluorocyclopropyl)pyrimidin-4-yl]methanethiol is sourced from PubChem (CID 134505303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).