N-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide;methyl 4-[4-(methanesulfonamido)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carboximidate

C38H35ClN10O10S2 — CID 91333921

IUPACN-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide;methyl 4-[4-(methanesulfonamido)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carboximidate
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2ccnc(C#N)c2)nc1NS(C)(=O)=O.[H]/N=C(\OC)c1cc(-c2nc(NS(C)(=O)=O)c(Oc3ccccc3OC)c(OC)n2)ccn1
InChIInChI=1S/C20H21N5O6S.C18H14ClN5O4S/c1-28-14-7-5-6-8-15(14)31-16-19(25-32(4,26)27)23-18(24-20(16)30-3)12-9-10-22-13(11-12)17(21)29-2;1-27-13-5-3-4-6-14(13)28-15-16(19)22-17(23-18(15)24-29(2,25)26)11-7-8-21-12(9-11)10-20/h5-11,21H,1-4H3,(H,23,24,25);3-9H,1-2H3,(H,22,23,24)/b21-17-;
InChIKeyQUAJLBJQSDAKJD-BMEBGVJCSA-N
MW891.34 g/mol
LogP5.93
Rot. Bonds14

About N-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide;methyl 4-[4-(methanesulfonamido)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carboximidate

N-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide;methyl 4-[4-(methanesulfonamido)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carboximidate (PubChem CID 91333921) has the molecular formula C38H35ClN10O10S2 and a molecular weight of 891.34 g/mol. Its IUPAC name is N-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide;methyl 4-[4-(methanesulfonamido)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carboximidate.

Molecular Properties

Compound NameN-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide;methyl 4-[4-(methanesulfonamido)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carboximidate
PubChem CID91333921
Molecular FormulaC38H35ClN10O10S2
Molecular Weight891.34 g/mol
Exact Mass890.17
IUPAC NameN-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide;methyl 4-[4-(methanesulfonamido)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carboximidate
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2ccnc(C#N)c2)nc1NS(C)(=O)=O.[H]/N=C(\OC)c1cc(-c2nc(NS(C)(=O)=O)c(Oc3ccccc3OC)c(OC)n2)ccn1
InChIInChI=1S/C20H21N5O6S.C18H14ClN5O4S/c1-28-14-7-5-6-8-15(14)31-16-19(25-32(4,26)27)23-18(24-20(16)30-3)12-9-10-22-13(11-12)17(21)29-2;1-27-13-5-3-4-6-14(13)28-15-16(19)22-17(23-18(15)24-29(2,25)26)11-7-8-21-12(9-11)10-20/h5-11,21H,1-4H3,(H,23,24,25);3-9H,1-2H3,(H,22,23,24)/b21-17-;
InChIKeyQUAJLBJQSDAKJD-BMEBGVJCSA-N
XLogP5.93
TPSA272.70 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.34
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide;methyl 4-[4-(methanesulfonamido)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carboximidate with MolForge

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Related Compounds

5-Methyl-pyridine-2-sulfonic acid [2-(2-cyano-pyridin-4-yl)-6-methoxy-5-(2-methoxy-phenoxy)-pyrimidin-4-yl]-amide
CID 9935894
N-(6-Chloro-2-(2-cyanopyridin-4-yl)-5-(2-methoxyphenoxy)pyrimidin-4-yl)-5-methylpyridine-2-sulfonamide
CID 11156453
4-(4,6-Dichloro-5-(2-methoxyphenoxy)pyrimidin-2-yl)picolinonitrile
CID 11462934
N'-amino-4-[4-chloro-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboximidamide
CID 141583201
(E)-N-[6-chloro-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 18704861
(E)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 18704882
N-[6-chloro-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 54048256
N-[6-methoxy-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 54107966
N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
CID 10233093
N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-2-pyridin-2-ylethanesulfonamide
CID 10283369
5-Methyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-(4-pyridyl)-4-pyrimidinyl]-2-pyridinesulfonamide
CID 11202530
p-methyl-N-[6-chloro-5-(o-methoxyphenoxy)-2-(4-pyridyl)-4-pyrimidinyl]benzene-sulfonamide
CID 11431637

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide;methyl 4-[4-(methanesulfonamido)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carboximidate?
The IUPAC name of N-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide;methyl 4-[4-(methanesulfonamido)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carboximidate (CID 91333921) is N-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide;methyl 4-[4-(methanesulfonamido)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carboximidate.
What is the SMILES notation for N-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide;methyl 4-[4-(methanesulfonamido)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carboximidate?
The canonical SMILES for N-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide;methyl 4-[4-(methanesulfonamido)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carboximidate is COc1ccccc1Oc1c(Cl)nc(-c2ccnc(C#N)c2)nc1NS(C)(=O)=O.[H]/N=C(\OC)c1cc(-c2nc(NS(C)(=O)=O)c(Oc3ccccc3OC)c(OC)n2)ccn1.
What is the InChIKey of N-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide;methyl 4-[4-(methanesulfonamido)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carboximidate?
The InChIKey is QUAJLBJQSDAKJD-BMEBGVJCSA-N. The full InChI is InChI=1S/C20H21N5O6S.C18H14ClN5O4S/c1-28-14-7-5-6-8-15(14)31-16-19(25-32(4,26)27)23-18(24-20(16)30-3)12-9-10-22-13(11-12)17(21)29-2;1-27-13-5-3-4-6-14(13)28-15-16(19)22-17(23-18(15)24-29(2,25)26)11-7-8-21-12(9-11)10-20/h5-11,21H,1-4H3,(H,23,24,25);3-9H,1-2H3,(H,22,23,24)/b21-17-;.
What are the key properties of N-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide;methyl 4-[4-(methanesulfonamido)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carboximidate?
N-[6-chloro-2-(2-cyano-4-pyridinyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide;methyl 4-[4-(methanesulfonamido)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carboximidate has a molecular weight of 891.34 g/mol, XLogP of 5.93, 14 rotatable bonds, 3 hydrogen bond donors, and 18 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]methanesulfonamide;methyl 4-[4-(methanesulfonamido)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carboximidate is sourced from PubChem (CID 91333921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).