5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoic acid

C28H30N6O4S — CID 86656298

IUPAC5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoic acid
SMILESCCNc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)c(C(=O)O)c3)n2)s1
InChIInChI=1S/C28H30N6O4S/c1-4-29-28-33-24(18-13-17(2)14-20(15-18)37-3)25(39-28)22-7-8-30-27(32-22)31-19-5-6-23(21(16-19)26(35)36)34-9-11-38-12-10-34/h5-8,13-16H,4,9-12H2,1-3H3,(H,29,33)(H,35,36)(H,30,31,32)
InChIKeyFBWYJYGJPKJXIJ-UHFFFAOYSA-N
MW546.65 g/mol
LogP5.29
Rot. Bonds9

About 5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoic acid

5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoic acid (PubChem CID 86656298) has the molecular formula C28H30N6O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is 5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoic acid
PubChem CID86656298
Molecular FormulaC28H30N6O4S
Molecular Weight546.65 g/mol
Exact Mass546.20
IUPAC Name5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoic acid
SMILESCCNc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)c(C(=O)O)c3)n2)s1
InChIInChI=1S/C28H30N6O4S/c1-4-29-28-33-24(18-13-17(2)14-20(15-18)37-3)25(39-28)22-7-8-30-27(32-22)31-19-5-6-23(21(16-19)26(35)36)34-9-11-38-12-10-34/h5-8,13-16H,4,9-12H2,1-3H3,(H,29,33)(H,35,36)(H,30,31,32)
InChIKeyFBWYJYGJPKJXIJ-UHFFFAOYSA-N
XLogP5.29
TPSA121.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoic acid with MolForge

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Related Compounds

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
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
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
1-[3-[2-(ethylamino)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanol
CID 89199107
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
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
N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine
CID 87649783
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
1-[4-[5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone
CID 25217977
N-ethyl-5-[2-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-2-amine
CID 143774950
5-[[4-[2-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-(2-hydroxyethoxy)benzonitrile
CID 58377213
N-ethyl-4-methyl-5-[2-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 11538800

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoic acid?
The IUPAC name of 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) is 5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoic acid?
The canonical SMILES for 5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoic acid is CCNc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)c(C(=O)O)c3)n2)s1.
What is the InChIKey of 5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoic acid?
The InChIKey is FBWYJYGJPKJXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4S/c1-4-29-28-33-24(18-13-17(2)14-20(15-18)37-3)25(39-28)22-7-8-30-27(32-22)31-19-5-6-23(21(16-19)26(35)36)34-9-11-38-12-10-34/h5-8,13-16H,4,9-12H2,1-3H3,(H,29,33)(H,35,36)(H,30,31,32).
What are the key properties of 5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoic acid?
5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoic acid has a molecular weight of 546.65 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 86656298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).