[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-3-yl] acetate

C17H18ClN5O4 — CID 68983330

IUPAC[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-3-yl] acetate
SMILESCOc1cc2c(Nc3cc(OC(C)=O)n[nH]3)ncnc2cc1OCCCCl
InChIInChI=1S/C17H18ClN5O4/c1-10(24)27-16-8-15(22-23-16)21-17-11-6-13(25-2)14(26-5-3-4-18)7-12(11)19-9-20-17/h6-9H,3-5H2,1-2H3,(H2,19,20,21,22,23)
InChIKeyZYSVDRDSLWDMLI-UHFFFAOYSA-N
MW391.82 g/mol
LogP3.04
Rot. Bonds8

About [5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-3-yl] acetate

[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-3-yl] acetate (PubChem CID 68983330) has the molecular formula C17H18ClN5O4 and a molecular weight of 391.82 g/mol. Its IUPAC name is [5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-3-yl] acetate.

Molecular Properties

Compound Name[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-3-yl] acetate
PubChem CID68983330
Molecular FormulaC17H18ClN5O4
Molecular Weight391.82 g/mol
Exact Mass391.10
IUPAC Name[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-3-yl] acetate
SMILESCOc1cc2c(Nc3cc(OC(C)=O)n[nH]3)ncnc2cc1OCCCCl
InChIInChI=1S/C17H18ClN5O4/c1-10(24)27-16-8-15(22-23-16)21-17-11-6-13(25-2)14(26-5-3-4-18)7-12(11)19-9-20-17/h6-9H,3-5H2,1-2H3,(H2,19,20,21,22,23)
InChIKeyZYSVDRDSLWDMLI-UHFFFAOYSA-N
XLogP3.04
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane
CID 142929534
2-acetamido-3-[4-[[6-(3-chloropropoxy)-7-methoxyquinazolin-4-yl]amino]phenyl]propanoic acid
CID 175403103
N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10982156
N-(4-bromo-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10906322
methyl 6-[2-[(6-acetyloxy-7-methoxyquinazolin-4-yl)amino]-4-chlorophenoxy]hexanoate
CID 141424493
4-chloro-7-(3-chloropropoxy)-6-methoxyquinazoline
CID 57447227
2-bromo-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione
CID 11704732
3-chloro-N-[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide
CID 57447230
N-[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]-[1,3]dioxolo[4,5-b]pyridin-7-amine
CID 68544982
[4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate
CID 173197249
(Z)-5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-5-(2-methylidenehydrazinyl)pent-4-enoic acid
CID 142260062
4-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxybutanamide
CID 122195526

Frequently Asked Questions

What is the IUPAC name of [5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-3-yl] acetate?
The IUPAC name of [5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-3-yl] acetate (CID 68983330) is [5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-3-yl] acetate.
What is the SMILES notation for [5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-3-yl] acetate?
The canonical SMILES for [5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-3-yl] acetate is COc1cc2c(Nc3cc(OC(C)=O)n[nH]3)ncnc2cc1OCCCCl.
What is the InChIKey of [5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-3-yl] acetate?
The InChIKey is ZYSVDRDSLWDMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O4/c1-10(24)27-16-8-15(22-23-16)21-17-11-6-13(25-2)14(26-5-3-4-18)7-12(11)19-9-20-17/h6-9H,3-5H2,1-2H3,(H2,19,20,21,22,23).
What are the key properties of [5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-3-yl] acetate?
[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-3-yl] acetate has a molecular weight of 391.82 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-3-yl] acetate is sourced from PubChem (CID 68983330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).