3-amino-5-chloro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one

C25H27ClN6O — CID 11178730

IUPAC3-amino-5-chloro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one
SMILESNn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C25H27ClN6O/c26-19-7-5-9-21-24(19)25(33)32(27)23(29-21)10-3-4-13-30-14-16-31(17-15-30)22-12-11-18-6-1-2-8-20(18)28-22/h1-2,5-9,11-12H,3-4,10,13-17,27H2
InChIKeyASIIZNZQUBPOJQ-UHFFFAOYSA-N
MW462.99 g/mol
LogP3.46
Rot. Bonds6

About 3-amino-5-chloro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one

3-amino-5-chloro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one (PubChem CID 11178730) has the molecular formula C25H27ClN6O and a molecular weight of 462.99 g/mol. Its IUPAC name is 3-amino-5-chloro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one.

Molecular Properties

Compound Name3-amino-5-chloro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one
PubChem CID11178730
Molecular FormulaC25H27ClN6O
Molecular Weight462.99 g/mol
Exact Mass462.19
IUPAC Name3-amino-5-chloro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one
SMILESNn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C25H27ClN6O/c26-19-7-5-9-21-24(19)25(33)32(27)23(29-21)10-3-4-13-30-14-16-31(17-15-30)22-12-11-18-6-1-2-8-20(18)28-22/h1-2,5-9,11-12H,3-4,10,13-17,27H2
InChIKeyASIIZNZQUBPOJQ-UHFFFAOYSA-N
XLogP3.46
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.99
LogP ≤ 53.46
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-amino-5-chloro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one?
The IUPAC name of 3-amino-5-chloro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one (CID 11178730) is 3-amino-5-chloro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one.
What is the SMILES notation for 3-amino-5-chloro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one?
The canonical SMILES for 3-amino-5-chloro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one is Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2cccc(Cl)c2c1=O.
What is the InChIKey of 3-amino-5-chloro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one?
The InChIKey is ASIIZNZQUBPOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O/c26-19-7-5-9-21-24(19)25(33)32(27)23(29-21)10-3-4-13-30-14-16-31(17-15-30)22-12-11-18-6-1-2-8-20(18)28-22/h1-2,5-9,11-12H,3-4,10,13-17,27H2.
What are the key properties of 3-amino-5-chloro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one?
3-amino-5-chloro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one has a molecular weight of 462.99 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one is sourced from PubChem (CID 11178730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).