N-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide

C23H17ClN6O4S — CID 11156453

IUPACN-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2ccnc(C#N)c2)nc1NS(=O)(=O)c1ccc(C)cn1
InChIInChI=1S/C23H17ClN6O4S/c1-14-7-8-19(27-13-14)35(31,32)30-23-20(34-18-6-4-3-5-17(18)33-2)21(24)28-22(29-23)15-9-10-26-16(11-15)12-25/h3-11,13H,1-2H3,(H,28,29,30)
InChIKeyZQKQHYMNRLVIBQ-UHFFFAOYSA-N
MW508.95 g/mol
LogP4.37
Rot. Bonds7

About N-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide

N-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide (PubChem CID 11156453) has the molecular formula C23H17ClN6O4S and a molecular weight of 508.95 g/mol. Its IUPAC name is N-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
PubChem CID11156453
Molecular FormulaC23H17ClN6O4S
Molecular Weight508.95 g/mol
Exact Mass508.07
IUPAC NameN-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2ccnc(C#N)c2)nc1NS(=O)(=O)c1ccc(C)cn1
InChIInChI=1S/C23H17ClN6O4S/c1-14-7-8-19(27-13-14)35(31,32)30-23-20(34-18-6-4-3-5-17(18)33-2)21(24)28-22(29-23)15-9-10-26-16(11-15)12-25/h3-11,13H,1-2H3,(H,28,29,30)
InChIKeyZQKQHYMNRLVIBQ-UHFFFAOYSA-N
XLogP4.37
TPSA139.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.95
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?
The IUPAC name of N-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide (CID 11156453) is N-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide.
What is the SMILES notation for N-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?
The canonical SMILES for N-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide is COc1ccccc1Oc1c(Cl)nc(-c2ccnc(C#N)c2)nc1NS(=O)(=O)c1ccc(C)cn1.
What is the InChIKey of N-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?
The InChIKey is ZQKQHYMNRLVIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6O4S/c1-14-7-8-19(27-13-14)35(31,32)30-23-20(34-18-6-4-3-5-17(18)33-2)21(24)28-22(29-23)15-9-10-26-16(11-15)12-25/h3-11,13H,1-2H3,(H,28,29,30).
What are the key properties of N-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?
N-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide has a molecular weight of 508.95 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide is sourced from PubChem (CID 11156453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).