N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-chlorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide

C18H13Cl2N5O3S — CID 138675810

IUPACN-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-chlorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1cccc(C#Cc2cnc(N)nc2)c1Cl
InChIInChI=1S/C18H13Cl2N5O3S/c1-28-17-15(7-13(19)10-22-17)29(26,27)25-14-4-2-3-12(16(14)20)6-5-11-8-23-18(21)24-9-11/h2-4,7-10,25H,1H3,(H2,21,23,24)
InChIKeyILTLDLJJHKCMDG-UHFFFAOYSA-N
MW450.31 g/mol
LogP2.97
Rot. Bonds4

About N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-chlorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide

N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-chlorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide (PubChem CID 138675810) has the molecular formula C18H13Cl2N5O3S and a molecular weight of 450.31 g/mol. Its IUPAC name is N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-chlorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-chlorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
PubChem CID138675810
Molecular FormulaC18H13Cl2N5O3S
Molecular Weight450.31 g/mol
Exact Mass449.01
IUPAC NameN-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-chlorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1cccc(C#Cc2cnc(N)nc2)c1Cl
InChIInChI=1S/C18H13Cl2N5O3S/c1-28-17-15(7-13(19)10-22-17)29(26,27)25-14-4-2-3-12(16(14)20)6-5-11-8-23-18(21)24-9-11/h2-4,7-10,25H,1H3,(H2,21,23,24)
InChIKeyILTLDLJJHKCMDG-UHFFFAOYSA-N
XLogP2.97
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.31
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 177211869
5-chloro-N-[3-fluoro-4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide
CID 166889391
5-chloro-N-(3-chloro-4-iodo-2-pyridinyl)-2-methoxypyridine-3-sulfonamide
CID 166889033
5-chloro-N-[2-fluoro-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 163369135
N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide
CID 168678333
N-[3-(3-amino-1H-indazol-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 156833302
N-[3-[2-amino-8-(difluoromethyl)-5-oxopyrido[4,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 170437530
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide
CID 138675672
5-chloro-N-[2-fluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 155206667
5-chloro-N-[3-[2-(cyclobutylamino)-7-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-methoxypyridine-3-sulfonamide
CID 164934675
N-[3-[2-(8-aminoimidazo[1,2-a]pyrazin-3-yl)ethyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 164593334
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-2-methylbenzenesulfonamide
CID 138675817

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-chlorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The IUPAC name of N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-chlorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide (CID 138675810) is N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-chlorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-chlorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-chlorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1cccc(C#Cc2cnc(N)nc2)c1Cl.
What is the InChIKey of N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-chlorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The InChIKey is ILTLDLJJHKCMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N5O3S/c1-28-17-15(7-13(19)10-22-17)29(26,27)25-14-4-2-3-12(16(14)20)6-5-11-8-23-18(21)24-9-11/h2-4,7-10,25H,1H3,(H2,21,23,24).
What are the key properties of N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-chlorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-chlorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide has a molecular weight of 450.31 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-chlorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 138675810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).