5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde

C24H16ClN5O3 — CID 87424841

IUPAC5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cnccn5)c(Cl)c4)c3c2)o1
InChIInChI=1S/C24H16ClN5O3/c25-20-10-16(2-5-23(20)32-13-17-11-26-7-8-27-17)30-24-19-9-15(1-4-21(19)28-14-29-24)22-6-3-18(12-31)33-22/h1-12,14H,13H2,(H,28,29,30)
InChIKeyHMYOMIPDISNIHK-UHFFFAOYSA-N
MW457.88 g/mol
LogP5.47
Rot. Bonds7

About 5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde

5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde (PubChem CID 87424841) has the molecular formula C24H16ClN5O3 and a molecular weight of 457.88 g/mol. Its IUPAC name is 5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde
PubChem CID87424841
Molecular FormulaC24H16ClN5O3
Molecular Weight457.88 g/mol
Exact Mass457.09
IUPAC Name5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cnccn5)c(Cl)c4)c3c2)o1
InChIInChI=1S/C24H16ClN5O3/c25-20-10-16(2-5-23(20)32-13-17-11-26-7-8-27-17)30-24-19-9-15(1-4-21(19)28-14-29-24)22-6-3-18(12-31)33-22/h1-12,14H,13H2,(H,28,29,30)
InChIKeyHMYOMIPDISNIHK-UHFFFAOYSA-N
XLogP5.47
TPSA103.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.88
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde?
The IUPAC name of 5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde (CID 87424841) is 5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde?
The canonical SMILES for 5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde is O=Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cnccn5)c(Cl)c4)c3c2)o1.
What is the InChIKey of 5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde?
The InChIKey is HMYOMIPDISNIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN5O3/c25-20-10-16(2-5-23(20)32-13-17-11-26-7-8-27-17)30-24-19-9-15(1-4-21(19)28-14-29-24)22-6-3-18(12-31)33-22/h1-12,14H,13H2,(H,28,29,30).
What are the key properties of 5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde?
5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde has a molecular weight of 457.88 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde is sourced from PubChem (CID 87424841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).