6-[3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine

C108H126F4N18O12 — CID 162242998

IUPAC6-[3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1C[C@H]2COC[C@@H]2C1.COc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1C[C@H]2COC[C@H]2C1.COc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1C[C@H]2OCCN(C)[C@H]2C1.COc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1C[C@H]2OCCN(Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C32H36FN5O3.C26H32FN5O3.2C25H29FN4O3/c1-22-15-24(9-10-26(22)33)36-32-25-16-30(29(39-2)17-27(25)34-21-35-32)40-13-6-11-37-19-28-31(20-37)41-14-12-38(28)18-23-7-4-3-5-8-23;1-17-11-18(5-6-20(17)27)30-26-19-12-24(23(33-3)13-21(19)28-16-29-26)34-9-4-7-32-14-22-25(15-32)35-10-8-31(22)2;2*1-16-8-19(4-5-21(16)26)29-25-20-9-24(23(31-2)10-22(20)27-15-28-25)33-7-3-6-30-11-17-13-32-14-18(17)12-30/h3-5,7-10,15-17,21,28,31H,6,11-14,18-20H2,1-2H3,(H,34,35,36);5-6,11-13,16,22,25H,4,7-10,14-15H2,1-3H3,(H,28,29,30);2*4-5,8-10,15,17-18H,3,6-7,11-14H2,1-2H3,(H,27,28,29)/t28-,31+;22-,25+;17-,18+;17-,18-/m00.0/s1
InChIKeyZWYLVLOOFOBLQW-HKEWSDGASA-N
MW1944.30 g/mol
LogP17.15
Rot. Bonds34

About 6-[3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine

6-[3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine (PubChem CID 162242998) has the molecular formula C108H126F4N18O12 and a molecular weight of 1944.30 g/mol. Its IUPAC name is 6-[3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name6-[3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine
PubChem CID162242998
Molecular FormulaC108H126F4N18O12
Molecular Weight1944.30 g/mol
Exact Mass1942.97
IUPAC Name6-[3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1C[C@H]2COC[C@@H]2C1.COc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1C[C@H]2COC[C@H]2C1.COc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1C[C@H]2OCCN(C)[C@H]2C1.COc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1C[C@H]2OCCN(Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C32H36FN5O3.C26H32FN5O3.2C25H29FN4O3/c1-22-15-24(9-10-26(22)33)36-32-25-16-30(29(39-2)17-27(25)34-21-35-32)40-13-6-11-37-19-28-31(20-37)41-14-12-38(28)18-23-7-4-3-5-8-23;1-17-11-18(5-6-20(17)27)30-26-19-12-24(23(33-3)13-21(19)28-16-29-26)34-9-4-7-32-14-22-25(15-32)35-10-8-31(22)2;2*1-16-8-19(4-5-21(16)26)29-25-20-9-24(23(31-2)10-22(20)27-15-28-25)33-7-3-6-30-11-17-13-32-14-18(17)12-30/h3-5,7-10,15-17,21,28,31H,6,11-14,18-20H2,1-2H3,(H,34,35,36);5-6,11-13,16,22,25H,4,7-10,14-15H2,1-3H3,(H,28,29,30);2*4-5,8-10,15,17-18H,3,6-7,11-14H2,1-2H3,(H,27,28,29)/t28-,31+;22-,25+;17-,18+;17-,18-/m00.0/s1
InChIKeyZWYLVLOOFOBLQW-HKEWSDGASA-N
XLogP17.15
TPSA281.44 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds34
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001944.30
LogP ≤ 517.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 6-[3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine?
The IUPAC name of 6-[3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine (CID 162242998) is 6-[3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine.
What is the SMILES notation for 6-[3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine?
The canonical SMILES for 6-[3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine is COc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1C[C@H]2COC[C@@H]2C1.COc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1C[C@H]2COC[C@H]2C1.COc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1C[C@H]2OCCN(C)[C@H]2C1.COc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1C[C@H]2OCCN(Cc3ccccc3)[C@H]2C1.
What is the InChIKey of 6-[3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine?
The InChIKey is ZWYLVLOOFOBLQW-HKEWSDGASA-N. The full InChI is InChI=1S/C32H36FN5O3.C26H32FN5O3.2C25H29FN4O3/c1-22-15-24(9-10-26(22)33)36-32-25-16-30(29(39-2)17-27(25)34-21-35-32)40-13-6-11-37-19-28-31(20-37)41-14-12-38(28)18-23-7-4-3-5-8-23;1-17-11-18(5-6-20(17)27)30-26-19-12-24(23(33-3)13-21(19)28-16-29-26)34-9-4-7-32-14-22-25(15-32)35-10-8-31(22)2;2*1-16-8-19(4-5-21(16)26)29-25-20-9-24(23(31-2)10-22(20)27-15-28-25)33-7-3-6-30-11-17-13-32-14-18(17)12-30/h3-5,7-10,15-17,21,28,31H,6,11-14,18-20H2,1-2H3,(H,34,35,36);5-6,11-13,16,22,25H,4,7-10,14-15H2,1-3H3,(H,28,29,30);2*4-5,8-10,15,17-18H,3,6-7,11-14H2,1-2H3,(H,27,28,29)/t28-,31+;22-,25+;17-,18+;17-,18-/m00.0/s1.
What are the key properties of 6-[3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine?
6-[3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine has a molecular weight of 1944.30 g/mol, XLogP of 17.15, 34 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 162242998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).