5-[2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]ethynyl]pyrimidin-2-amine

C18H12ClF2N5OS — CID 138718664

IUPAC5-[2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]ethynyl]pyrimidin-2-amine
SMILESCOc1ncc(Cl)cc1SNc1ccc(F)c(C#Cc2cnc(N)nc2)c1F
InChIInChI=1S/C18H12ClF2N5OS/c1-27-17-15(6-11(19)9-23-17)28-26-14-5-4-13(20)12(16(14)21)3-2-10-7-24-18(22)25-8-10/h4-9,26H,1H3,(H2,22,24,25)
InChIKeyWUPQQQYTHYUTMS-UHFFFAOYSA-N
MW419.84 g/mol
LogP3.91
Rot. Bonds4

About 5-[2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]ethynyl]pyrimidin-2-amine

5-[2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]ethynyl]pyrimidin-2-amine (PubChem CID 138718664) has the molecular formula C18H12ClF2N5OS and a molecular weight of 419.84 g/mol. Its IUPAC name is 5-[2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]ethynyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]ethynyl]pyrimidin-2-amine
PubChem CID138718664
Molecular FormulaC18H12ClF2N5OS
Molecular Weight419.84 g/mol
Exact Mass419.04
IUPAC Name5-[2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]ethynyl]pyrimidin-2-amine
SMILESCOc1ncc(Cl)cc1SNc1ccc(F)c(C#Cc2cnc(N)nc2)c1F
InChIInChI=1S/C18H12ClF2N5OS/c1-27-17-15(6-11(19)9-23-17)28-26-14-5-4-13(20)12(16(14)21)3-2-10-7-24-18(22)25-8-10/h4-9,26H,1H3,(H2,22,24,25)
InChIKeyWUPQQQYTHYUTMS-UHFFFAOYSA-N
XLogP3.91
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]ethynyl]pyrimidin-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]ethynyl]pyrimidin-2-amine?
The IUPAC name of 5-[2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]ethynyl]pyrimidin-2-amine (CID 138718664) is 5-[2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]ethynyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]ethynyl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]ethynyl]pyrimidin-2-amine is COc1ncc(Cl)cc1SNc1ccc(F)c(C#Cc2cnc(N)nc2)c1F.
What is the InChIKey of 5-[2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]ethynyl]pyrimidin-2-amine?
The InChIKey is WUPQQQYTHYUTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N5OS/c1-27-17-15(6-11(19)9-23-17)28-26-14-5-4-13(20)12(16(14)21)3-2-10-7-24-18(22)25-8-10/h4-9,26H,1H3,(H2,22,24,25).
What are the key properties of 5-[2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]ethynyl]pyrimidin-2-amine?
5-[2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]ethynyl]pyrimidin-2-amine has a molecular weight of 419.84 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]ethynyl]pyrimidin-2-amine is sourced from PubChem (CID 138718664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).