6-bromo-N-(3-chloro-4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;N-(3-chloro-4-fluorophenyl)-2-pyridin-3-yl-6-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane;3-pyrrolidin-1-ylpropan-1-amine

C55H62BrCl2F2N11 — CID 157164302

About 6-bromo-N-(3-chloro-4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;N-(3-chloro-4-fluorophenyl)-2-pyridin-3-yl-6-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane;3-pyrrolidin-1-ylpropan-1-amine

6-bromo-N-(3-chloro-4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;N-(3-chloro-4-fluorophenyl)-2-pyridin-3-yl-6-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane;3-pyrrolidin-1-ylpropan-1-amine (PubChem CID 157164302) has the molecular formula C55H62BrCl2F2N11 and a molecular weight of 1065.98 g/mol. Its IUPAC name is 6-bromo-N-(3-chloro-4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;N-(3-chloro-4-fluorophenyl)-2-pyridin-3-yl-6-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane;3-pyrrolidin-1-ylpropan-1-amine.

Molecular Properties

• Compound Name: 6-bromo-N-(3-chloro-4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;N-(3-chloro-4-fluorophenyl)-2-pyridin-3-yl-6-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane;3-pyrrolidin-1-ylpropan-1-amine
• PubChem CID: 157164302
• Molecular Formula: C55H62BrCl2F2N11
• Molecular Weight: 1065.98 g/mol
• Exact Mass: 1063.37
• IUPAC Name: 6-bromo-N-(3-chloro-4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;N-(3-chloro-4-fluorophenyl)-2-pyridin-3-yl-6-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane;3-pyrrolidin-1-ylpropan-1-amine
• SMILES: C.C.Fc1ccc(Nc2nc(-c3cccnc3)nc3ccc(Br)cc23)cc1Cl.Fc1ccc(Nc2nc(-c3cccnc3)nc3ccc(CCCCN4CCCC4)cc23)cc1Cl.NCCCN1CCCC1
• InChI: InChI=1S/C27H27ClFN5.C19H11BrClFN4.C7H16N2.2CH4/c28-23-17-21(9-10-24(23)29)31-27-22-16-19(6-1-2-13-34-14-3-4-15-34)8-11-25(22)32-26(33-27)20-7-5-12-30-18-20;20-12-3-6-17-14(8-12)19(24-13-4-5-16(22)15(21)9-13)26-18(25-17)11-2-1-7-23-10-11;8-4-3-7-9-5-1-2-6-9;;/h5,7-12,16-18H,1-4,6,13-15H2,(H,31,32,33);1-10H,(H,24,25,26);1-8H2;2*1H4
• InChIKey: AMSOGTNXZUXLJJ-UHFFFAOYSA-N
• XLogP: 14.34
• TPSA: 133.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.98
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(3-chloro-4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;N-(3-chloro-4-fluorophenyl)-2-pyridin-3-yl-6-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane;3-pyrrolidin-1-ylpropan-1-amine?

The IUPAC name of 6-bromo-N-(3-chloro-4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;N-(3-chloro-4-fluorophenyl)-2-pyridin-3-yl-6-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane;3-pyrrolidin-1-ylpropan-1-amine (CID 157164302) is 6-bromo-N-(3-chloro-4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;N-(3-chloro-4-fluorophenyl)-2-pyridin-3-yl-6-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane;3-pyrrolidin-1-ylpropan-1-amine.

What is the SMILES notation for 6-bromo-N-(3-chloro-4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;N-(3-chloro-4-fluorophenyl)-2-pyridin-3-yl-6-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane;3-pyrrolidin-1-ylpropan-1-amine?

The canonical SMILES for 6-bromo-N-(3-chloro-4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;N-(3-chloro-4-fluorophenyl)-2-pyridin-3-yl-6-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane;3-pyrrolidin-1-ylpropan-1-amine is C.C.Fc1ccc(Nc2nc(-c3cccnc3)nc3ccc(Br)cc23)cc1Cl.Fc1ccc(Nc2nc(-c3cccnc3)nc3ccc(CCCCN4CCCC4)cc23)cc1Cl.NCCCN1CCCC1.

What is the InChIKey of 6-bromo-N-(3-chloro-4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;N-(3-chloro-4-fluorophenyl)-2-pyridin-3-yl-6-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane;3-pyrrolidin-1-ylpropan-1-amine?

The InChIKey is AMSOGTNXZUXLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5.C19H11BrClFN4.C7H16N2.2CH4/c28-23-17-21(9-10-24(23)29)31-27-22-16-19(6-1-2-13-34-14-3-4-15-34)8-11-25(22)32-26(33-27)20-7-5-12-30-18-20;20-12-3-6-17-14(8-12)19(24-13-4-5-16(22)15(21)9-13)26-18(25-17)11-2-1-7-23-10-11;8-4-3-7-9-5-1-2-6-9;;/h5,7-12,16-18H,1-4,6,13-15H2,(H,31,32,33);1-10H,(H,24,25,26);1-8H2;2*1H4.

What are the key properties of 6-bromo-N-(3-chloro-4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;N-(3-chloro-4-fluorophenyl)-2-pyridin-3-yl-6-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane;3-pyrrolidin-1-ylpropan-1-amine?

6-bromo-N-(3-chloro-4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;N-(3-chloro-4-fluorophenyl)-2-pyridin-3-yl-6-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane;3-pyrrolidin-1-ylpropan-1-amine has a molecular weight of 1065.98 g/mol, XLogP of 14.34, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-(3-chloro-4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;N-(3-chloro-4-fluorophenyl)-2-pyridin-3-yl-6-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane;3-pyrrolidin-1-ylpropan-1-amine is sourced from PubChem (CID 157164302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).