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

C18H14ClFN6O4S — CID 166889256

IUPACN-[4-[2-(2-amino-4-methoxypyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide
SMILESCOc1nc(N)ncc1C#Cc1ccnc(NS(=O)(=O)c2cc(Cl)cnc2OC)c1F
InChIInChI=1S/C18H14ClFN6O4S/c1-29-16-11(8-24-18(21)25-16)4-3-10-5-6-22-15(14(10)20)26-31(27,28)13-7-12(19)9-23-17(13)30-2/h5-9H,1-2H3,(H,22,26)(H2,21,24,25)
InChIKeyLAVVZDVIOYDNNZ-UHFFFAOYSA-N
MW464.87 g/mol
LogP1.86
Rot. Bonds5

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

N-[4-[2-(2-amino-4-methoxypyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide (PubChem CID 166889256) has the molecular formula C18H14ClFN6O4S and a molecular weight of 464.87 g/mol. Its IUPAC name is N-[4-[2-(2-amino-4-methoxypyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-(2-amino-4-methoxypyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide
PubChem CID166889256
Molecular FormulaC18H14ClFN6O4S
Molecular Weight464.87 g/mol
Exact Mass464.05
IUPAC NameN-[4-[2-(2-amino-4-methoxypyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide
SMILESCOc1nc(N)ncc1C#Cc1ccnc(NS(=O)(=O)c2cc(Cl)cnc2OC)c1F
InChIInChI=1S/C18H14ClFN6O4S/c1-29-16-11(8-24-18(21)25-16)4-3-10-5-6-22-15(14(10)20)26-31(27,28)13-7-12(19)9-23-17(13)30-2/h5-9H,1-2H3,(H,22,26)(H2,21,24,25)
InChIKeyLAVVZDVIOYDNNZ-UHFFFAOYSA-N
XLogP1.86
TPSA142.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.87
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-methoxypyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The IUPAC name of N-[4-[2-(2-amino-4-methoxypyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide (CID 166889256) is N-[4-[2-(2-amino-4-methoxypyrimidin-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-methoxypyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for N-[4-[2-(2-amino-4-methoxypyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide is COc1nc(N)ncc1C#Cc1ccnc(NS(=O)(=O)c2cc(Cl)cnc2OC)c1F.
What is the InChIKey of N-[4-[2-(2-amino-4-methoxypyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The InChIKey is LAVVZDVIOYDNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN6O4S/c1-29-16-11(8-24-18(21)25-16)4-3-10-5-6-22-15(14(10)20)26-31(27,28)13-7-12(19)9-23-17(13)30-2/h5-9H,1-2H3,(H,22,26)(H2,21,24,25).
What are the key properties of N-[4-[2-(2-amino-4-methoxypyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
N-[4-[2-(2-amino-4-methoxypyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide has a molecular weight of 464.87 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-amino-4-methoxypyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 166889256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).