1-[4-[3-[4-[(4-fluoro-1H-indazol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone

C25H27FN6O4 — CID 58960255

IUPAC1-[4-[3-[4-[(4-fluoro-1H-indazol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone
SMILESCOc1cc2c(Oc3ccc4[nH]ncc4c3F)ncnc2cc1OCCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C25H27FN6O4/c1-16(33)32-9-7-31(8-10-32)6-3-11-35-23-13-20-17(12-22(23)34-2)25(28-15-27-20)36-21-5-4-19-18(24(21)26)14-29-30-19/h4-5,12-15H,3,6-11H2,1-2H3,(H,29,30)
InChIKeyCKIFBAWSZSBUFC-UHFFFAOYSA-N
MW494.53 g/mol
LogP3.38
Rot. Bonds8

About 1-[4-[3-[4-[(4-fluoro-1H-indazol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone

1-[4-[3-[4-[(4-fluoro-1H-indazol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone (PubChem CID 58960255) has the molecular formula C25H27FN6O4 and a molecular weight of 494.53 g/mol. Its IUPAC name is 1-[4-[3-[4-[(4-fluoro-1H-indazol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-[(4-fluoro-1H-indazol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone
PubChem CID58960255
Molecular FormulaC25H27FN6O4
Molecular Weight494.53 g/mol
Exact Mass494.21
IUPAC Name1-[4-[3-[4-[(4-fluoro-1H-indazol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone
SMILESCOc1cc2c(Oc3ccc4[nH]ncc4c3F)ncnc2cc1OCCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C25H27FN6O4/c1-16(33)32-9-7-31(8-10-32)6-3-11-35-23-13-20-17(12-22(23)34-2)25(28-15-27-20)36-21-5-4-19-18(24(21)26)14-29-30-19/h4-5,12-15H,3,6-11H2,1-2H3,(H,29,30)
InChIKeyCKIFBAWSZSBUFC-UHFFFAOYSA-N
XLogP3.38
TPSA105.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Cediranib
CID 9933475
Pyrazoloquinazoline deriv., 25
CID 9958417
Pyrazoloquinazoline deriv., 20
CID 10153234
Pyrazoloquinazoline deriv., 11
CID 10196735
Pyrazoloquinazoline deriv., 21
CID 10289802
Pyrazoloquinazoline deriv., 22
CID 10312249
4-Aminopyrazole quinazoline, 6
CID 11249657
4-Aminopyrazole quinazoline, 5
CID 11330284
4-Aminopyrazole quinazoline, 3
CID 25138093
4-Aminopyrazole quinazoline, 4
CID 25138094
N-(3-fluorophenyl)-2-{3-[(7-{3-[4-(hydroxymethyl)piperidin-1-yl]propoxy}-6-methoxyquinazolin-4-yl)amino]-1H-pyrazol-5-yl}acetamide
CID 10175096
Pyrazoloquinazoline deriv., 7
CID 16221285

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[(4-fluoro-1H-indazol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[4-[(4-fluoro-1H-indazol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone (CID 58960255) is 1-[4-[3-[4-[(4-fluoro-1H-indazol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-[(4-fluoro-1H-indazol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[4-[(4-fluoro-1H-indazol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone is COc1cc2c(Oc3ccc4[nH]ncc4c3F)ncnc2cc1OCCCN1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[3-[4-[(4-fluoro-1H-indazol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone?
The InChIKey is CKIFBAWSZSBUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O4/c1-16(33)32-9-7-31(8-10-32)6-3-11-35-23-13-20-17(12-22(23)34-2)25(28-15-27-20)36-21-5-4-19-18(24(21)26)14-29-30-19/h4-5,12-15H,3,6-11H2,1-2H3,(H,29,30).
What are the key properties of 1-[4-[3-[4-[(4-fluoro-1H-indazol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone?
1-[4-[3-[4-[(4-fluoro-1H-indazol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone has a molecular weight of 494.53 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-[(4-fluoro-1H-indazol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 58960255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).