2-[4-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol

C29H40N6O3 — CID 10208222

IUPAC2-[4-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol
SMILESCc1onc(C2CCCCC2)c1-c1ccnc(Nc2cccc(OCCCN3CCN(CCO)CC3)c2)n1
InChIInChI=1S/C29H40N6O3/c1-22-27(28(33-38-22)23-7-3-2-4-8-23)26-11-12-30-29(32-26)31-24-9-5-10-25(21-24)37-20-6-13-34-14-16-35(17-15-34)18-19-36/h5,9-12,21,23,36H,2-4,6-8,13-20H2,1H3,(H,30,31,32)
InChIKeyMQILGPKRQZHOGR-UHFFFAOYSA-N
MW520.68 g/mol
LogP4.61
Rot. Bonds11

About 2-[4-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol

2-[4-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol (PubChem CID 10208222) has the molecular formula C29H40N6O3 and a molecular weight of 520.68 g/mol. Its IUPAC name is 2-[4-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol
PubChem CID10208222
Molecular FormulaC29H40N6O3
Molecular Weight520.68 g/mol
Exact Mass520.32
IUPAC Name2-[4-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol
SMILESCc1onc(C2CCCCC2)c1-c1ccnc(Nc2cccc(OCCCN3CCN(CCO)CC3)c2)n1
InChIInChI=1S/C29H40N6O3/c1-22-27(28(33-38-22)23-7-3-2-4-8-23)26-11-12-30-29(32-26)31-24-9-5-10-25(21-24)37-20-6-13-34-14-16-35(17-15-34)18-19-36/h5,9-12,21,23,36H,2-4,6-8,13-20H2,1H3,(H,30,31,32)
InChIKeyMQILGPKRQZHOGR-UHFFFAOYSA-N
XLogP4.61
TPSA99.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol with MolForge

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Related Compounds

2-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-ethylpyrimidin-2-yl]amino]phenoxy]propylamino]ethanol
CID 10116652
4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-N-[3-[3-(dimethylamino)propoxy]phenyl]-5-methylpyrimidin-2-amine
CID 10161050
4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-N-[3-[3-(2-methoxyethylamino)propoxy]phenyl]-5-methylpyrimidin-2-amine
CID 10299430
2-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]phenoxy]ethyl acetate
CID 10115878
4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
CID 10302143
2-[4-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol
CID 71104515
2-(dimethylamino)-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-hydroxyphenyl)thiophene-3-carbonitrile
CID 23544424
4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]pyrimidin-2-amine
CID 166661322
2-[4-[3-(3-methylphenoxy)propyl]piperazin-1-yl]ethanol
CID 60669962
4-cyclohexyl-2-methyl-5-[2-[3-[3-(4-methylimidazol-1-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
CID 59067838
N-[3-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 20741362
[(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol
CID 59698685

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol (CID 10208222) is 2-[4-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol is Cc1onc(C2CCCCC2)c1-c1ccnc(Nc2cccc(OCCCN3CCN(CCO)CC3)c2)n1.
What is the InChIKey of 2-[4-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol?
The InChIKey is MQILGPKRQZHOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O3/c1-22-27(28(33-38-22)23-7-3-2-4-8-23)26-11-12-30-29(32-26)31-24-9-5-10-25(21-24)37-20-6-13-34-14-16-35(17-15-34)18-19-36/h5,9-12,21,23,36H,2-4,6-8,13-20H2,1H3,(H,30,31,32).
What are the key properties of 2-[4-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol?
2-[4-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol has a molecular weight of 520.68 g/mol, XLogP of 4.61, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 10208222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).