N-(3-bromophenyl)-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;hydrochloride

C26H34BrClN6O — CID 68886818

About N-(3-bromophenyl)-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;hydrochloride

N-(3-bromophenyl)-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;hydrochloride (PubChem CID 68886818) has the molecular formula C26H34BrClN6O and a molecular weight of 561.96 g/mol. Its IUPAC name is N-(3-bromophenyl)-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: N-(3-bromophenyl)-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;hydrochloride
• PubChem CID: 68886818
• Molecular Formula: C26H34BrClN6O
• Molecular Weight: 561.96 g/mol
• Exact Mass: 560.17
• IUPAC Name: N-(3-bromophenyl)-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;hydrochloride
• SMILES: CN1CCC(Oc2cc(N3CC[C@@H](N(C)C)C3)cc3ncnc(Nc4cccc(Br)c4)c23)CC1.Cl
• InChI: InChI=1S/C26H33BrN6O.ClH/c1-31(2)20-7-12-33(16-20)21-14-23-25(24(15-21)34-22-8-10-32(3)11-9-22)26(29-17-28-23)30-19-6-4-5-18(27)13-19;/h4-6,13-15,17,20,22H,7-12,16H2,1-3H3,(H,28,29,30);1H/t20-;/m1./s1
• InChIKey: VAKRPTBCMYDFTM-VEIFNGETSA-N
• XLogP: 5.17
• TPSA: 56.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.96
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;hydrochloride?

The IUPAC name of N-(3-bromophenyl)-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;hydrochloride (CID 68886818) is N-(3-bromophenyl)-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;hydrochloride.

What is the SMILES notation for N-(3-bromophenyl)-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;hydrochloride?

The canonical SMILES for N-(3-bromophenyl)-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;hydrochloride is CN1CCC(Oc2cc(N3CC[C@@H](N(C)C)C3)cc3ncnc(Nc4cccc(Br)c4)c23)CC1.Cl.

What is the InChIKey of N-(3-bromophenyl)-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;hydrochloride?

The InChIKey is VAKRPTBCMYDFTM-VEIFNGETSA-N. The full InChI is InChI=1S/C26H33BrN6O.ClH/c1-31(2)20-7-12-33(16-20)21-14-23-25(24(15-21)34-22-8-10-32(3)11-9-22)26(29-17-28-23)30-19-6-4-5-18(27)13-19;/h4-6,13-15,17,20,22H,7-12,16H2,1-3H3,(H,28,29,30);1H/t20-;/m1./s1.

What are the key properties of N-(3-bromophenyl)-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;hydrochloride?

N-(3-bromophenyl)-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;hydrochloride has a molecular weight of 561.96 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromophenyl)-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;hydrochloride is sourced from PubChem (CID 68886818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).