5-chloro-N-[3-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide

C18H14ClFN6O3S — CID 166889397

IUPAC5-chloro-N-[3-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide
SMILESCNc1ncc(C#Cc2ccnc(NS(=O)(=O)c3cc(Cl)cnc3OC)c2F)cn1
InChIInChI=1S/C18H14ClFN6O3S/c1-21-18-24-8-11(9-25-18)3-4-12-5-6-22-16(15(12)20)26-30(27,28)14-7-13(19)10-23-17(14)29-2/h5-10H,1-2H3,(H,22,26)(H,21,24,25)
InChIKeyMJSGUUAAASDWRM-UHFFFAOYSA-N
MW448.87 g/mol
LogP2.31
Rot. Bonds5

About 5-chloro-N-[3-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide

5-chloro-N-[3-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide (PubChem CID 166889397) has the molecular formula C18H14ClFN6O3S and a molecular weight of 448.87 g/mol. Its IUPAC name is 5-chloro-N-[3-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[3-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide
PubChem CID166889397
Molecular FormulaC18H14ClFN6O3S
Molecular Weight448.87 g/mol
Exact Mass448.05
IUPAC Name5-chloro-N-[3-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide
SMILESCNc1ncc(C#Cc2ccnc(NS(=O)(=O)c3cc(Cl)cnc3OC)c2F)cn1
InChIInChI=1S/C18H14ClFN6O3S/c1-21-18-24-8-11(9-25-18)3-4-12-5-6-22-16(15(12)20)26-30(27,28)14-7-13(19)10-23-17(14)29-2/h5-10H,1-2H3,(H,22,26)(H,21,24,25)
InChIKeyMJSGUUAAASDWRM-UHFFFAOYSA-N
XLogP2.31
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.87
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-chloro-N-[3-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide (CID 166889397) is 5-chloro-N-[3-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-N-[3-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-N-[3-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide is CNc1ncc(C#Cc2ccnc(NS(=O)(=O)c3cc(Cl)cnc3OC)c2F)cn1.
What is the InChIKey of 5-chloro-N-[3-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide?
The InChIKey is MJSGUUAAASDWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN6O3S/c1-21-18-24-8-11(9-25-18)3-4-12-5-6-22-16(15(12)20)26-30(27,28)14-7-13(19)10-23-17(14)29-2/h5-10H,1-2H3,(H,22,26)(H,21,24,25).
What are the key properties of 5-chloro-N-[3-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide?
5-chloro-N-[3-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 448.87 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 166889397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).