N-[(2,6-dimethyl-3-pyridinyl)sulfanyl]-3-fluoro-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine

C20H15FN6S — CID 168936479

IUPACN-[(2,6-dimethyl-3-pyridinyl)sulfanyl]-3-fluoro-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine
SMILESCc1ccc(SNc2nccc(C#Cc3cnc4[nH]ncc4c3)c2F)c(C)n1
InChIInChI=1S/C20H15FN6S/c1-12-3-6-17(13(2)25-12)28-27-20-18(21)15(7-8-22-20)5-4-14-9-16-11-24-26-19(16)23-10-14/h3,6-11H,1-2H3,(H,22,27)(H,23,24,26)
InChIKeyPGPUADCYEBVSPX-UHFFFAOYSA-N
MW390.45 g/mol
LogP4.02
Rot. Bonds3

About N-[(2,6-dimethyl-3-pyridinyl)sulfanyl]-3-fluoro-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine

N-[(2,6-dimethyl-3-pyridinyl)sulfanyl]-3-fluoro-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine (PubChem CID 168936479) has the molecular formula C20H15FN6S and a molecular weight of 390.45 g/mol. Its IUPAC name is N-[(2,6-dimethyl-3-pyridinyl)sulfanyl]-3-fluoro-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(2,6-dimethyl-3-pyridinyl)sulfanyl]-3-fluoro-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine
PubChem CID168936479
Molecular FormulaC20H15FN6S
Molecular Weight390.45 g/mol
Exact Mass390.11
IUPAC NameN-[(2,6-dimethyl-3-pyridinyl)sulfanyl]-3-fluoro-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine
SMILESCc1ccc(SNc2nccc(C#Cc3cnc4[nH]ncc4c3)c2F)c(C)n1
InChIInChI=1S/C20H15FN6S/c1-12-3-6-17(13(2)25-12)28-27-20-18(21)15(7-8-22-20)5-4-14-9-16-11-24-26-19(16)23-10-14/h3,6-11H,1-2H3,(H,22,27)(H,23,24,26)
InChIKeyPGPUADCYEBVSPX-UHFFFAOYSA-N
XLogP4.02
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dimethyl-3-pyridinyl)sulfanyl]-3-fluoro-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine?
The IUPAC name of N-[(2,6-dimethyl-3-pyridinyl)sulfanyl]-3-fluoro-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine (CID 168936479) is N-[(2,6-dimethyl-3-pyridinyl)sulfanyl]-3-fluoro-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine.
What is the SMILES notation for N-[(2,6-dimethyl-3-pyridinyl)sulfanyl]-3-fluoro-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine?
The canonical SMILES for N-[(2,6-dimethyl-3-pyridinyl)sulfanyl]-3-fluoro-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine is Cc1ccc(SNc2nccc(C#Cc3cnc4[nH]ncc4c3)c2F)c(C)n1.
What is the InChIKey of N-[(2,6-dimethyl-3-pyridinyl)sulfanyl]-3-fluoro-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine?
The InChIKey is PGPUADCYEBVSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6S/c1-12-3-6-17(13(2)25-12)28-27-20-18(21)15(7-8-22-20)5-4-14-9-16-11-24-26-19(16)23-10-14/h3,6-11H,1-2H3,(H,22,27)(H,23,24,26).
What are the key properties of N-[(2,6-dimethyl-3-pyridinyl)sulfanyl]-3-fluoro-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine?
N-[(2,6-dimethyl-3-pyridinyl)sulfanyl]-3-fluoro-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine has a molecular weight of 390.45 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dimethyl-3-pyridinyl)sulfanyl]-3-fluoro-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine is sourced from PubChem (CID 168936479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).