5-[[4-[2-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-(2-hydroxyethoxy)benzonitrile

C26H25N5O3S — CID 58377213

IUPAC5-[[4-[2-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-(2-hydroxyethoxy)benzonitrile
SMILESCCc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(OCCO)c(C#N)c3)n2)s1
InChIInChI=1S/C26H25N5O3S/c1-4-23-31-24(17-11-16(2)12-20(14-17)33-3)25(35-23)21-7-8-28-26(30-21)29-19-5-6-22(34-10-9-32)18(13-19)15-27/h5-8,11-14,32H,4,9-10H2,1-3H3,(H,28,29,30)
InChIKeySDDHTWOOEHMNOX-UHFFFAOYSA-N
MW487.59 g/mol
LogP5.13
Rot. Bonds9

About 5-[[4-[2-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-(2-hydroxyethoxy)benzonitrile

5-[[4-[2-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-(2-hydroxyethoxy)benzonitrile (PubChem CID 58377213) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is 5-[[4-[2-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-(2-hydroxyethoxy)benzonitrile.

Molecular Properties

Compound Name5-[[4-[2-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-(2-hydroxyethoxy)benzonitrile
PubChem CID58377213
Molecular FormulaC26H25N5O3S
Molecular Weight487.59 g/mol
Exact Mass487.17
IUPAC Name5-[[4-[2-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-(2-hydroxyethoxy)benzonitrile
SMILESCCc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(OCCO)c(C#N)c3)n2)s1
InChIInChI=1S/C26H25N5O3S/c1-4-23-31-24(17-11-16(2)12-20(14-17)33-3)25(35-23)21-7-8-28-26(30-21)29-19-5-6-22(34-10-9-32)18(13-19)15-27/h5-8,11-14,32H,4,9-10H2,1-3H3,(H,28,29,30)
InChIKeySDDHTWOOEHMNOX-UHFFFAOYSA-N
XLogP5.13
TPSA113.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[5-[[4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone
CID 58377322
4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine
CID 58377214
N-ethyl-4-(3-methoxy-5-methylphenyl)-5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 87361717
5-[[4-(3,5-dimethoxyphenyl)pyrimidin-2-yl]amino]-2-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 86580826
5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoic acid
CID 86656298
N-[[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]methyl]ethanethioamide
CID 58377231
5-[2-[4-[2-(dimethylamino)ethoxy]-3-methylanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine
CID 143774970
N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine
CID 87361747
4-(4-cyclopropyl-2-ethyl-1,3-thiazol-5-yl)-N-(3-methoxyphenyl)pyrimidin-2-amine
CID 67346929
2-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
CID 58236728
N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 58377125
5-[2-(3,4-dimethoxy-5-methylanilino)pyrimidin-4-yl]-2-methoxybenzonitrile
CID 173047408

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-(2-hydroxyethoxy)benzonitrile?
The IUPAC name of 5-[[4-[2-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-(2-hydroxyethoxy)benzonitrile (CID 58377213) is 5-[[4-[2-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-(2-hydroxyethoxy)benzonitrile.
What is the SMILES notation for 5-[[4-[2-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-(2-hydroxyethoxy)benzonitrile?
The canonical SMILES for 5-[[4-[2-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-(2-hydroxyethoxy)benzonitrile is CCc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(OCCO)c(C#N)c3)n2)s1.
What is the InChIKey of 5-[[4-[2-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-(2-hydroxyethoxy)benzonitrile?
The InChIKey is SDDHTWOOEHMNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-4-23-31-24(17-11-16(2)12-20(14-17)33-3)25(35-23)21-7-8-28-26(30-21)29-19-5-6-22(34-10-9-32)18(13-19)15-27/h5-8,11-14,32H,4,9-10H2,1-3H3,(H,28,29,30).
What are the key properties of 5-[[4-[2-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-(2-hydroxyethoxy)benzonitrile?
5-[[4-[2-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-(2-hydroxyethoxy)benzonitrile has a molecular weight of 487.59 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-(2-hydroxyethoxy)benzonitrile is sourced from PubChem (CID 58377213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).