2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile

C26H22N6O2S2 — CID 89229641

IUPAC2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
SMILESCc1ccc(Nc2nc(CSc3nc(N)c(C#N)c(-c4ccc(OCCO)cc4)c3C#N)cs2)cc1
InChIInChI=1S/C26H22N6O2S2/c1-16-2-6-18(7-3-16)30-26-31-19(15-36-26)14-35-25-22(13-28)23(21(12-27)24(29)32-25)17-4-8-20(9-5-17)34-11-10-33/h2-9,15,33H,10-11,14H2,1H3,(H2,29,32)(H,30,31)
InChIKeyHSZJCBIFXHONDN-UHFFFAOYSA-N
MW514.64 g/mol
LogP5.25
Rot. Bonds9

About 2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile

2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile (PubChem CID 89229641) has the molecular formula C26H22N6O2S2 and a molecular weight of 514.64 g/mol. Its IUPAC name is 2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
PubChem CID89229641
Molecular FormulaC26H22N6O2S2
Molecular Weight514.64 g/mol
Exact Mass514.12
IUPAC Name2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
SMILESCc1ccc(Nc2nc(CSc3nc(N)c(C#N)c(-c4ccc(OCCO)cc4)c3C#N)cs2)cc1
InChIInChI=1S/C26H22N6O2S2/c1-16-2-6-18(7-3-16)30-26-31-19(15-36-26)14-35-25-22(13-28)23(21(12-27)24(29)32-25)17-4-8-20(9-5-17)34-11-10-33/h2-9,15,33H,10-11,14H2,1H3,(H2,29,32)(H,30,31)
InChIKeyHSZJCBIFXHONDN-UHFFFAOYSA-N
XLogP5.25
TPSA140.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.64
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 89229589
ethyl 4-[[4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]amino]benzoate
CID 87545076
2-amino-6-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile
CID 143534778
2-amino-6-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 24830466
2-amino-6-[[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(3-hydroxypropoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 143196953
2-amino-6-[[2-(3-fluoro-4-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile
CID 24771926
2-amino-6-[[2-(2,5-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile;propan-1-ol
CID 143196948
6-amino-4-[4-(2-azidoethoxy)phenyl]-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile
CID 59202001
6-amino-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile
CID 59278619
2-amino-6-[[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile
CID 24772851
2-amino-6-benzylsulfanyl-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710171
2-amino-6-(2-cyanoethylsulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 169151815

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile (CID 89229641) is 2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile is Cc1ccc(Nc2nc(CSc3nc(N)c(C#N)c(-c4ccc(OCCO)cc4)c3C#N)cs2)cc1.
What is the InChIKey of 2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
The InChIKey is HSZJCBIFXHONDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2S2/c1-16-2-6-18(7-3-16)30-26-31-19(15-36-26)14-35-25-22(13-28)23(21(12-27)24(29)32-25)17-4-8-20(9-5-17)34-11-10-33/h2-9,15,33H,10-11,14H2,1H3,(H2,29,32)(H,30,31).
What are the key properties of 2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile has a molecular weight of 514.64 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 89229641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).