3-pyridin-2-yl-2-[4-[1-[2-(pyridin-4-ylmethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one

C31H26N6O — CID 10458581

IUPAC3-pyridin-2-yl-2-[4-[1-[2-(pyridin-4-ylmethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccc(-c3cccn3CCNCc3ccncc3)cc2)n1-c1ccccn1
InChIInChI=1S/C31H26N6O/c38-31-26-6-1-2-7-27(26)35-30(37(31)29-9-3-4-16-34-29)25-12-10-24(11-13-25)28-8-5-20-36(28)21-19-33-22-23-14-17-32-18-15-23/h1-18,20,33H,19,21-22H2
InChIKeyKWSGVKKNBPFKIC-UHFFFAOYSA-N
MW498.59 g/mol
LogP5.10
Rot. Bonds8

About 3-pyridin-2-yl-2-[4-[1-[2-(pyridin-4-ylmethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one

3-pyridin-2-yl-2-[4-[1-[2-(pyridin-4-ylmethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one (PubChem CID 10458581) has the molecular formula C31H26N6O and a molecular weight of 498.59 g/mol. Its IUPAC name is 3-pyridin-2-yl-2-[4-[1-[2-(pyridin-4-ylmethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-pyridin-2-yl-2-[4-[1-[2-(pyridin-4-ylmethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one
PubChem CID10458581
Molecular FormulaC31H26N6O
Molecular Weight498.59 g/mol
Exact Mass498.22
IUPAC Name3-pyridin-2-yl-2-[4-[1-[2-(pyridin-4-ylmethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccc(-c3cccn3CCNCc3ccncc3)cc2)n1-c1ccccn1
InChIInChI=1S/C31H26N6O/c38-31-26-6-1-2-7-27(26)35-30(37(31)29-9-3-4-16-34-29)25-12-10-24(11-13-25)28-8-5-20-36(28)21-19-33-22-23-14-17-32-18-15-23/h1-18,20,33H,19,21-22H2
InChIKeyKWSGVKKNBPFKIC-UHFFFAOYSA-N
XLogP5.10
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-pyridin-2-yl-2-[4-[1-[2-(pyridin-4-ylmethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one?
The IUPAC name of 3-pyridin-2-yl-2-[4-[1-[2-(pyridin-4-ylmethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one (CID 10458581) is 3-pyridin-2-yl-2-[4-[1-[2-(pyridin-4-ylmethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one.
What is the SMILES notation for 3-pyridin-2-yl-2-[4-[1-[2-(pyridin-4-ylmethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one?
The canonical SMILES for 3-pyridin-2-yl-2-[4-[1-[2-(pyridin-4-ylmethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one is O=c1c2ccccc2nc(-c2ccc(-c3cccn3CCNCc3ccncc3)cc2)n1-c1ccccn1.
What is the InChIKey of 3-pyridin-2-yl-2-[4-[1-[2-(pyridin-4-ylmethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one?
The InChIKey is KWSGVKKNBPFKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O/c38-31-26-6-1-2-7-27(26)35-30(37(31)29-9-3-4-16-34-29)25-12-10-24(11-13-25)28-8-5-20-36(28)21-19-33-22-23-14-17-32-18-15-23/h1-18,20,33H,19,21-22H2.
What are the key properties of 3-pyridin-2-yl-2-[4-[1-[2-(pyridin-4-ylmethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one?
3-pyridin-2-yl-2-[4-[1-[2-(pyridin-4-ylmethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one has a molecular weight of 498.59 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-2-yl-2-[4-[1-[2-(pyridin-4-ylmethylamino)ethyl]pyrrol-2-yl]phenyl]quinazolin-4-one is sourced from PubChem (CID 10458581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).