6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine

C130H138F3N25O14 — CID 159569013

About 6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine

6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine (PubChem CID 159569013) has the molecular formula C130H138F3N25O14 and a molecular weight of 2331.69 g/mol. Its IUPAC name is 6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine.

Molecular Properties

• Compound Name: 6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine
• PubChem CID: 159569013
• Molecular Formula: C130H138F3N25O14
• Molecular Weight: 2331.69 g/mol
• Exact Mass: 2330.08
• IUPAC Name: 6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine
• SMILES: C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCN4CC5CNCC5C4)cc23)ccc1F.C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCN4CCC5COCC5C4)cc23)ccc1F.C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCN4CCn5cnnc5C4)cc23)ccc1F.C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCN4CC5NCCOC5C4)cc23)c1.C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCN4CC5OCCOC5C4)cc23)c1
• InChI: InChI=1S/C27H29FN4O3.C26H28FN5O2.C26H29N5O3.C26H28N4O4.C25H24FN7O2/c1-3-18-11-21(5-6-23(18)28)31-27-22-12-26(25(33-2)13-24(22)29-17-30-27)35-10-4-8-32-9-7-19-15-34-16-20(19)14-32;1-3-17-9-20(5-6-22(17)27)31-26-21-10-25(24(33-2)11-23(21)29-16-30-26)34-8-4-7-32-14-18-12-28-13-19(18)15-32;1-3-18-6-4-7-19(12-18)30-26-20-13-24(23(32-2)14-21(20)28-17-29-26)33-10-5-9-31-15-22-25(16-31)34-11-8-27-22;1-3-18-6-4-7-19(12-18)29-26-20-13-23(22(31-2)14-21(20)27-17-28-26)32-9-5-8-30-15-24-25(16-30)34-11-10-33-24;1-3-17-11-18(5-6-20(17)26)30-25-19-12-23(22(34-2)13-21(19)27-15-28-25)35-10-4-7-32-8-9-33-16-29-31-24(33)14-32/h1,5-6,11-13,17,19-20H,4,7-10,14-16H2,2H3,(H,29,30,31);1,5-6,9-11,16,18-19,28H,4,7-8,12-15H2,2H3,(H,29,30,31);1,4,6-7,12-14,17,22,25,27H,5,8-11,15-16H2,2H3,(H,28,29,30);1,4,6-7,12-14,17,24-25H,5,8-11,15-16H2,2H3,(H,27,28,29);1,5-6,11-13,15-16H,4,7-10,14H2,2H3,(H,27,28,30)
• InChIKey: MHOOKNKQDNZATB-UHFFFAOYSA-N
• XLogP: 17.08
• TPSA: 389.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 39
• Rotatable Bonds: 40
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2331.69
LogP ≤ 5	17.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine?

The IUPAC name of 6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine (CID 159569013) is 6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine.

What is the SMILES notation for 6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine?

The canonical SMILES for 6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine is C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCN4CC5CNCC5C4)cc23)ccc1F.C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCN4CCC5COCC5C4)cc23)ccc1F.C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCN4CCn5cnnc5C4)cc23)ccc1F.C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCN4CC5NCCOC5C4)cc23)c1.C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCN4CC5OCCOC5C4)cc23)c1.

What is the InChIKey of 6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine?

The InChIKey is MHOOKNKQDNZATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3.C26H28FN5O2.C26H29N5O3.C26H28N4O4.C25H24FN7O2/c1-3-18-11-21(5-6-23(18)28)31-27-22-12-26(25(33-2)13-24(22)29-17-30-27)35-10-4-8-32-9-7-19-15-34-16-20(19)14-32;1-3-17-9-20(5-6-22(17)27)31-26-21-10-25(24(33-2)11-23(21)29-16-30-26)34-8-4-7-32-14-18-12-28-13-19(18)15-32;1-3-18-6-4-7-19(12-18)30-26-20-13-24(23(32-2)14-21(20)28-17-29-26)33-10-5-9-31-15-22-25(16-31)34-11-8-27-22;1-3-18-6-4-7-19(12-18)29-26-20-13-23(22(31-2)14-21(20)27-17-28-26)32-9-5-8-30-15-24-25(16-30)34-11-10-33-24;1-3-17-11-18(5-6-20(17)26)30-25-19-12-23(22(34-2)13-21(19)27-15-28-25)35-10-4-7-32-8-9-33-16-29-31-24(33)14-32/h1,5-6,11-13,17,19-20H,4,7-10,14-16H2,2H3,(H,29,30,31);1,5-6,9-11,16,18-19,28H,4,7-8,12-15H2,2H3,(H,29,30,31);1,4,6-7,12-14,17,22,25,27H,5,8-11,15-16H2,2H3,(H,28,29,30);1,4,6-7,12-14,17,24-25H,5,8-11,15-16H2,2H3,(H,27,28,29);1,5-6,11-13,15-16H,4,7-10,14H2,2H3,(H,27,28,30).

What are the key properties of 6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine?

6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine has a molecular weight of 2331.69 g/mol, XLogP of 17.08, 40 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine;6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 159569013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).