[4-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-3-yl] ethyl carbonate

C25H24ClFN6O5 — CID 69290977

IUPAC[4-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-3-yl] ethyl carbonate
SMILESCCOC(=O)Oc1nn(CC(=O)Nc2cccc(F)c2)cc1Nc1ncnc2cc(OCCCCl)ccc12
InChIInChI=1S/C25H24ClFN6O5/c1-2-36-25(35)38-24-21(13-33(32-24)14-22(34)30-17-6-3-5-16(27)11-17)31-23-19-8-7-18(37-10-4-9-26)12-20(19)28-15-29-23/h3,5-8,11-13,15H,2,4,9-10,14H2,1H3,(H,30,34)(H,28,29,31)
InChIKeyYEHFHEYGHMCSKX-UHFFFAOYSA-N
MW542.96 g/mol
LogP4.89
Rot. Bonds11

About [4-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-3-yl] ethyl carbonate

[4-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-3-yl] ethyl carbonate (PubChem CID 69290977) has the molecular formula C25H24ClFN6O5 and a molecular weight of 542.96 g/mol. Its IUPAC name is [4-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-3-yl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-3-yl] ethyl carbonate
PubChem CID69290977
Molecular FormulaC25H24ClFN6O5
Molecular Weight542.96 g/mol
Exact Mass542.15
IUPAC Name[4-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-3-yl] ethyl carbonate
SMILESCCOC(=O)Oc1nn(CC(=O)Nc2cccc(F)c2)cc1Nc1ncnc2cc(OCCCCl)ccc12
InChIInChI=1S/C25H24ClFN6O5/c1-2-36-25(35)38-24-21(13-33(32-24)14-22(34)30-17-6-3-5-16(27)11-17)31-23-19-8-7-18(37-10-4-9-26)12-20(19)28-15-29-23/h3,5-8,11-13,15H,2,4,9-10,14H2,1H3,(H,30,34)(H,28,29,31)
InChIKeyYEHFHEYGHMCSKX-UHFFFAOYSA-N
XLogP4.89
TPSA129.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.96
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide;hydrochloride
CID 69291124
N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 69289359
N-(3-fluorophenyl)-2-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 67261545
2-[4-[[7-(3-chloropropoxy)-6-fluoroquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
CID 11178946
2-[1-[4-[[1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypentan-3-ylamino]ethyl dihydrogen phosphate
CID 11410698
ethane;2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;propane
CID 143578521
N-(3-fluorophenyl)-2-[4-(quinazolin-4-ylamino)pyrazol-1-yl]acetamide
CID 154455652
tris[2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl] phosphate
CID 87132733
N-(3-fluorophenyl)-2-[3-[[7-[3-[(4-hydroxy-2-methylbutan-2-yl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 68663047
N-(3-fluorophenyl)-2-[3-[[7-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 68662297
2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dimethyl phosphite
CID 59011198
N-(3-fluorophenyl)-2-[4-[[7-[[(2S)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 68638956

Frequently Asked Questions

What is the IUPAC name of [4-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-3-yl] ethyl carbonate?
The IUPAC name of [4-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-3-yl] ethyl carbonate (CID 69290977) is [4-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-3-yl] ethyl carbonate.
What is the SMILES notation for [4-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-3-yl] ethyl carbonate?
The canonical SMILES for [4-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-3-yl] ethyl carbonate is CCOC(=O)Oc1nn(CC(=O)Nc2cccc(F)c2)cc1Nc1ncnc2cc(OCCCCl)ccc12.
What is the InChIKey of [4-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-3-yl] ethyl carbonate?
The InChIKey is YEHFHEYGHMCSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O5/c1-2-36-25(35)38-24-21(13-33(32-24)14-22(34)30-17-6-3-5-16(27)11-17)31-23-19-8-7-18(37-10-4-9-26)12-20(19)28-15-29-23/h3,5-8,11-13,15H,2,4,9-10,14H2,1H3,(H,30,34)(H,28,29,31).
What are the key properties of [4-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-3-yl] ethyl carbonate?
[4-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-3-yl] ethyl carbonate has a molecular weight of 542.96 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-3-yl] ethyl carbonate is sourced from PubChem (CID 69290977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).