1-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone

C24H29N5O2 — CID 5330330

IUPAC1-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
SMILESCOc1ccc2cnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc2c1C(C)C
InChIInChI=1S/C24H29N5O2/c1-16(2)22-21(31-4)10-5-18-15-25-24(27-23(18)22)26-19-6-8-20(9-7-19)29-13-11-28(12-14-29)17(3)30/h5-10,15-16H,11-14H2,1-4H3,(H,25,26,27)
InChIKeyZDZFUZHUXZBPET-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.17
Rot. Bonds5

About 1-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 5330330) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
PubChem CID5330330
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name1-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
SMILESCOc1ccc2cnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc2c1C(C)C
InChIInChI=1S/C24H29N5O2/c1-16(2)22-21(31-4)10-5-18-15-25-24(27-23(18)22)26-19-6-8-20(9-7-19)29-13-11-28(12-14-29)17(3)30/h5-10,15-16H,11-14H2,1-4H3,(H,25,26,27)
InChIKeyZDZFUZHUXZBPET-UHFFFAOYSA-N
XLogP4.17
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone (CID 5330330) is 1-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone is COc1ccc2cnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc2c1C(C)C.
What is the InChIKey of 1-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is ZDZFUZHUXZBPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-16(2)22-21(31-4)10-5-18-15-25-24(27-23(18)22)26-19-6-8-20(9-7-19)29-13-11-28(12-14-29)17(3)30/h5-10,15-16H,11-14H2,1-4H3,(H,25,26,27).
What are the key properties of 1-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 419.53 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 5330330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).