4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

C24H33ClN6O3 — CID 155269798

IUPAC4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
SMILESCCc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(NCCCN2CCCOCC2=O)n1
InChIInChI=1S/C24H33ClN6O3/c1-2-18-15-19(30-10-13-33-14-11-30)5-6-21(18)28-24-27-16-20(25)23(29-24)26-7-3-8-31-9-4-12-34-17-22(31)32/h5-6,15-16H,2-4,7-14,17H2,1H3,(H2,26,27,28,29)
InChIKeyJWLICZLKAMDCRM-UHFFFAOYSA-N
MW489.02 g/mol
LogP3.32
Rot. Bonds9

About 4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (PubChem CID 155269798) has the molecular formula C24H33ClN6O3 and a molecular weight of 489.02 g/mol. Its IUPAC name is 4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

Molecular Properties

Compound Name4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
PubChem CID155269798
Molecular FormulaC24H33ClN6O3
Molecular Weight489.02 g/mol
Exact Mass488.23
IUPAC Name4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
SMILESCCc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(NCCCN2CCCOCC2=O)n1
InChIInChI=1S/C24H33ClN6O3/c1-2-18-15-19(30-10-13-33-14-11-30)5-6-21(18)28-24-27-16-20(25)23(29-24)26-7-3-8-31-9-4-12-34-17-22(31)32/h5-6,15-16H,2-4,7-14,17H2,1H3,(H2,26,27,28,29)
InChIKeyJWLICZLKAMDCRM-UHFFFAOYSA-N
XLogP3.32
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[2-[2-ethyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
CID 155269710
1-[3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117090981
4-[3-[[2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155283106
4-[3-[[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155282927
3-[3-[[2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethylanilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
CID 155269943
2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethylanilino]-4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]pyrimidine-5-carbonitrile
CID 155269814
3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
CID 155269889
2-(2-ethyl-4-piperazin-1-ylanilino)-4-[3-(2-oxo-4H-1,3-oxazin-3-yl)propylamino]pyrimidine-5-carbonitrile
CID 175591068
3-[3-[[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one
CID 155269773
4-[3-[[5-chloro-2-[[3-methyl-1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155270346
4-[3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 177204365
1-[3-[[2-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]imidazolidin-2-one
CID 177204333

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The IUPAC name of 4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (CID 155269798) is 4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.
What is the SMILES notation for 4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The canonical SMILES for 4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is CCc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(NCCCN2CCCOCC2=O)n1.
What is the InChIKey of 4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The InChIKey is JWLICZLKAMDCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN6O3/c1-2-18-15-19(30-10-13-33-14-11-30)5-6-21(18)28-24-27-16-20(25)23(29-24)26-7-3-8-31-9-4-12-34-17-22(31)32/h5-6,15-16H,2-4,7-14,17H2,1H3,(H2,26,27,28,29).
What are the key properties of 4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one has a molecular weight of 489.02 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 155269798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).