3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(ethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one

C27H24ClN5O — CID 10050373

IUPAC3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(ethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one
SMILESCCNCCn1cccc1-c1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(Cl)cn2)cc1
InChIInChI=1S/C27H24ClN5O/c1-2-29-15-17-32-16-5-8-24(32)19-9-11-20(12-10-19)26-31-23-7-4-3-6-22(23)27(34)33(26)25-14-13-21(28)18-30-25/h3-14,16,18,29H,2,15,17H2,1H3
InChIKeyIWVFMELZVBEOCV-UHFFFAOYSA-N
MW469.98 g/mol
LogP5.18
Rot. Bonds7

About 3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(ethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one

3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(ethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one (PubChem CID 10050373) has the molecular formula C27H24ClN5O and a molecular weight of 469.98 g/mol. Its IUPAC name is 3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(ethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(ethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one
PubChem CID10050373
Molecular FormulaC27H24ClN5O
Molecular Weight469.98 g/mol
Exact Mass469.17
IUPAC Name3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(ethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one
SMILESCCNCCn1cccc1-c1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(Cl)cn2)cc1
InChIInChI=1S/C27H24ClN5O/c1-2-29-15-17-32-16-5-8-24(32)19-9-11-20(12-10-19)26-31-23-7-4-3-6-22(23)27(34)33(26)25-14-13-21(28)18-30-25/h3-14,16,18,29H,2,15,17H2,1H3
InChIKeyIWVFMELZVBEOCV-UHFFFAOYSA-N
XLogP5.18
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.98
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(ethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one?
The IUPAC name of 3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(ethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one (CID 10050373) is 3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(ethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one.
What is the SMILES notation for 3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(ethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one?
The canonical SMILES for 3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(ethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one is CCNCCn1cccc1-c1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(Cl)cn2)cc1.
What is the InChIKey of 3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(ethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one?
The InChIKey is IWVFMELZVBEOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O/c1-2-29-15-17-32-16-5-8-24(32)19-9-11-20(12-10-19)26-31-23-7-4-3-6-22(23)27(34)33(26)25-14-13-21(28)18-30-25/h3-14,16,18,29H,2,15,17H2,1H3.
What are the key properties of 3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(ethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one?
3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(ethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one has a molecular weight of 469.98 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(ethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one is sourced from PubChem (CID 10050373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).