6-(3,4-difluorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine

C25H28F2N4 — CID 91600096

IUPAC6-(3,4-difluorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine
SMILESFc1ccc(C2CC3CN=C(NCCCN4CCCC4)N=C3c3ccccc32)cc1F
InChIInChI=1S/C25H28F2N4/c26-22-9-8-17(15-23(22)27)21-14-18-16-29-25(28-10-5-13-31-11-3-4-12-31)30-24(18)20-7-2-1-6-19(20)21/h1-2,6-9,15,18,21H,3-5,10-14,16H2,(H,28,29)
InChIKeyMVWJVCILQHYZRI-UHFFFAOYSA-N
MW422.52 g/mol
LogP4.35
Rot. Bonds5

About 6-(3,4-difluorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine

6-(3,4-difluorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine (PubChem CID 91600096) has the molecular formula C25H28F2N4 and a molecular weight of 422.52 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine.

Molecular Properties

Compound Name6-(3,4-difluorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine
PubChem CID91600096
Molecular FormulaC25H28F2N4
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Name6-(3,4-difluorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine
SMILESFc1ccc(C2CC3CN=C(NCCCN4CCCC4)N=C3c3ccccc32)cc1F
InChIInChI=1S/C25H28F2N4/c26-22-9-8-17(15-23(22)27)21-14-18-16-29-25(28-10-5-13-31-11-3-4-12-31)30-24(18)20-7-2-1-6-19(20)21/h1-2,6-9,15,18,21H,3-5,10-14,16H2,(H,28,29)
InChIKeyMVWJVCILQHYZRI-UHFFFAOYSA-N
XLogP4.35
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(3,4-difluorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine 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 6-(3,4-difluorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine?
The IUPAC name of 6-(3,4-difluorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine (CID 91600096) is 6-(3,4-difluorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine.
What is the SMILES notation for 6-(3,4-difluorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine?
The canonical SMILES for 6-(3,4-difluorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine is Fc1ccc(C2CC3CN=C(NCCCN4CCCC4)N=C3c3ccccc32)cc1F.
What is the InChIKey of 6-(3,4-difluorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine?
The InChIKey is MVWJVCILQHYZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4/c26-22-9-8-17(15-23(22)27)21-14-18-16-29-25(28-10-5-13-31-11-3-4-12-31)30-24(18)20-7-2-1-6-19(20)21/h1-2,6-9,15,18,21H,3-5,10-14,16H2,(H,28,29).
What are the key properties of 6-(3,4-difluorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine?
6-(3,4-difluorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine has a molecular weight of 422.52 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 91600096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).