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

C28H29N5O2S — CID 58377322

IUPAC1-[5-[[4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone
SMILESCCCc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc4c(c3)CCN4C(C)=O)n2)s1
InChIInChI=1S/C28H29N5O2S/c1-5-6-25-32-26(20-13-17(2)14-22(16-20)35-4)27(36-25)23-9-11-29-28(31-23)30-21-7-8-24-19(15-21)10-12-33(24)18(3)34/h7-9,11,13-16H,5-6,10,12H2,1-4H3,(H,29,30,31)
InChIKeyBWJAWLDLOGHVTR-UHFFFAOYSA-N
MW499.64 g/mol
LogP6.19
Rot. Bonds7

About 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

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 (PubChem CID 58377322) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[5-[[4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone
PubChem CID58377322
Molecular FormulaC28H29N5O2S
Molecular Weight499.64 g/mol
Exact Mass499.20
IUPAC Name1-[5-[[4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone
SMILESCCCc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc4c(c3)CCN4C(C)=O)n2)s1
InChIInChI=1S/C28H29N5O2S/c1-5-6-25-32-26(20-13-17(2)14-22(16-20)35-4)27(36-25)23-9-11-29-28(31-23)30-21-7-8-24-19(15-21)10-12-33(24)18(3)34/h7-9,11,13-16H,5-6,10,12H2,1-4H3,(H,29,30,31)
InChIKeyBWJAWLDLOGHVTR-UHFFFAOYSA-N
XLogP6.19
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-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-[2-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-(2-hydroxyethoxy)benzonitrile
CID 58377213
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
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-[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-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-[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-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 123179956
1-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone
CID 164621060
N-[3-[3-[2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide
CID 52933828
4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]-N-[3-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine
CID 58377174

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc4c(c3)CCN4C(C)=O)n2)s1.
What is the InChIKey of 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?
The InChIKey is BWJAWLDLOGHVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S/c1-5-6-25-32-26(20-13-17(2)14-22(16-20)35-4)27(36-25)23-9-11-29-28(31-23)30-21-7-8-24-19(15-21)10-12-33(24)18(3)34/h7-9,11,13-16H,5-6,10,12H2,1-4H3,(H,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 499.64 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58377322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).