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

C18H14ClFN6O3S — CID 166889261

IUPACN-[4-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnc(N)nc2C)c1F
InChIInChI=1S/C18H14ClFN6O3S/c1-10-12(8-24-18(21)25-10)4-3-11-5-6-22-16(15(11)20)26-30(27,28)14-7-13(19)9-23-17(14)29-2/h5-9H,1-2H3,(H,22,26)(H2,21,24,25)
InChIKeyBPMVCYFGKLZDKP-UHFFFAOYSA-N
MW448.87 g/mol
LogP2.16
Rot. Bonds4

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

N-[4-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide (PubChem CID 166889261) has the molecular formula C18H14ClFN6O3S and a molecular weight of 448.87 g/mol. Its IUPAC name is N-[4-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide
PubChem CID166889261
Molecular FormulaC18H14ClFN6O3S
Molecular Weight448.87 g/mol
Exact Mass448.05
IUPAC NameN-[4-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnc(N)nc2C)c1F
InChIInChI=1S/C18H14ClFN6O3S/c1-10-12(8-24-18(21)25-10)4-3-11-5-6-22-16(15(11)20)26-30(27,28)14-7-13(19)9-23-17(14)29-2/h5-9H,1-2H3,(H,22,26)(H2,21,24,25)
InChIKeyBPMVCYFGKLZDKP-UHFFFAOYSA-N
XLogP2.16
TPSA132.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.87
LogP ≤ 52.16
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 N-[4-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The IUPAC name of N-[4-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide (CID 166889261) is N-[4-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for N-[4-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for N-[4-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnc(N)nc2C)c1F.
What is the InChIKey of N-[4-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The InChIKey is BPMVCYFGKLZDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN6O3S/c1-10-12(8-24-18(21)25-10)4-3-11-5-6-22-16(15(11)20)26-30(27,28)14-7-13(19)9-23-17(14)29-2/h5-9H,1-2H3,(H,22,26)(H2,21,24,25).
What are the key properties of N-[4-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
N-[4-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide has a molecular weight of 448.87 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-amino-4-methylpyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 166889261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).