6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-chlorophenyl]methanol;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;methane

C120H125Cl3F4N20O14 — CID 158022189

IUPAC6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-chlorophenyl]methanol;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;methane
SMILESC.C.C=CC(=C)N1CC(Oc2cc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3cc2OC)C1.C=CC(=C)N1CC(Oc2cc3c(Nc4cccc(C5CC5)c4)ncnc3cc2OC)C1.C=CC(=C)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(CO)c4)ncnc3cc2OC)CC1.C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)C1.C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(CO)c4)ncnc3cc2OC)C1
InChIInChI=1S/C25H27ClN4O3.C25H26N4O2.C23H21F3N4O2.C23H24N4O4.C22H19Cl2FN4O3.2CH4/c1-4-16(2)30-9-7-19(8-10-30)33-24-12-20-22(13-23(24)32-3)27-15-28-25(20)29-18-5-6-21(26)17(11-18)14-31;1-4-16(2)29-13-20(14-29)31-24-11-21-22(12-23(24)30-3)26-15-27-25(21)28-19-7-5-6-18(10-19)17-8-9-17;1-4-14(2)30-11-17(12-30)32-21-9-18-19(10-20(21)31-3)27-13-28-22(18)29-16-7-5-15(6-8-16)23(24,25)26;1-3-22(29)27-8-7-17(12-27)31-21-10-18-19(11-20(21)30-2)24-14-25-23(18)26-16-6-4-5-15(9-16)13-28;1-3-19(30)29-7-6-12(10-29)32-18-8-13-16(9-17(18)31-2)26-11-27-22(13)28-15-5-4-14(23)20(24)21(15)25;;/h4-6,11-13,15,19,31H,1-2,7-10,14H2,3H3,(H,27,28,29);4-7,10-12,15,17,20H,1-2,8-9,13-14H2,3H3,(H,26,27,28);4-10,13,17H,1-2,11-12H2,3H3,(H,27,28,29);3-6,9-11,14,17,28H,1,7-8,12-13H2,2H3,(H,24,25,26);3-5,8-9,11-12H,1,6-7,10H2,2H3,(H,26,27,28);2*1H4
InChIKeyFGENYNRQUSSHQO-UHFFFAOYSA-N
MW2253.80 g/mol
LogP24.56
Rot. Bonds36

About 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-chlorophenyl]methanol;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;methane

6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-chlorophenyl]methanol;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;methane (PubChem CID 158022189) has the molecular formula C120H125Cl3F4N20O14 and a molecular weight of 2253.80 g/mol. Its IUPAC name is 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-chlorophenyl]methanol;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;methane.

Molecular Properties

Compound Name6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-chlorophenyl]methanol;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;methane
PubChem CID158022189
Molecular FormulaC120H125Cl3F4N20O14
Molecular Weight2253.80 g/mol
Exact Mass2250.87
IUPAC Name6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-chlorophenyl]methanol;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;methane
SMILESC.C.C=CC(=C)N1CC(Oc2cc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3cc2OC)C1.C=CC(=C)N1CC(Oc2cc3c(Nc4cccc(C5CC5)c4)ncnc3cc2OC)C1.C=CC(=C)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(CO)c4)ncnc3cc2OC)CC1.C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)C1.C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(CO)c4)ncnc3cc2OC)C1
InChIInChI=1S/C25H27ClN4O3.C25H26N4O2.C23H21F3N4O2.C23H24N4O4.C22H19Cl2FN4O3.2CH4/c1-4-16(2)30-9-7-19(8-10-30)33-24-12-20-22(13-23(24)32-3)27-15-28-25(20)29-18-5-6-21(26)17(11-18)14-31;1-4-16(2)29-13-20(14-29)31-24-11-21-22(12-23(24)30-3)26-15-27-25(21)28-19-7-5-6-18(10-19)17-8-9-17;1-4-14(2)30-11-17(12-30)32-21-9-18-19(10-20(21)31-3)27-13-28-22(18)29-16-7-5-15(6-8-16)23(24,25)26;1-3-22(29)27-8-7-17(12-27)31-21-10-18-19(11-20(21)30-2)24-14-25-23(18)26-16-6-4-5-15(9-16)13-28;1-3-19(30)29-7-6-12(10-29)32-18-8-13-16(9-17(18)31-2)26-11-27-22(13)28-15-5-4-14(23)20(24)21(15)25;;/h4-6,11-13,15,19,31H,1-2,7-10,14H2,3H3,(H,27,28,29);4-7,10-12,15,17,20H,1-2,8-9,13-14H2,3H3,(H,26,27,28);4-10,13,17H,1-2,11-12H2,3H3,(H,27,28,29);3-6,9-11,14,17,28H,1,7-8,12-13H2,2H3,(H,24,25,26);3-5,8-9,11-12H,1,6-7,10H2,2H3,(H,26,27,28);2*1H4
InChIKeyFGENYNRQUSSHQO-UHFFFAOYSA-N
XLogP24.56
TPSA372.15 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds36
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002253.80
LogP ≤ 524.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-chlorophenyl]methanol;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-chlorophenyl]methanol;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;methane?
The IUPAC name of 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-chlorophenyl]methanol;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;methane (CID 158022189) is 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-chlorophenyl]methanol;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;methane.
What is the SMILES notation for 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-chlorophenyl]methanol;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;methane?
The canonical SMILES for 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-chlorophenyl]methanol;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;methane is C.C.C=CC(=C)N1CC(Oc2cc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3cc2OC)C1.C=CC(=C)N1CC(Oc2cc3c(Nc4cccc(C5CC5)c4)ncnc3cc2OC)C1.C=CC(=C)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(CO)c4)ncnc3cc2OC)CC1.C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)C1.C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(CO)c4)ncnc3cc2OC)C1.
What is the InChIKey of 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-chlorophenyl]methanol;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;methane?
The InChIKey is FGENYNRQUSSHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3.C25H26N4O2.C23H21F3N4O2.C23H24N4O4.C22H19Cl2FN4O3.2CH4/c1-4-16(2)30-9-7-19(8-10-30)33-24-12-20-22(13-23(24)32-3)27-15-28-25(20)29-18-5-6-21(26)17(11-18)14-31;1-4-16(2)29-13-20(14-29)31-24-11-21-22(12-23(24)30-3)26-15-27-25(21)28-19-7-5-6-18(10-19)17-8-9-17;1-4-14(2)30-11-17(12-30)32-21-9-18-19(10-20(21)31-3)27-13-28-22(18)29-16-7-5-15(6-8-16)23(24,25)26;1-3-22(29)27-8-7-17(12-27)31-21-10-18-19(11-20(21)30-2)24-14-25-23(18)26-16-6-4-5-15(9-16)13-28;1-3-19(30)29-7-6-12(10-29)32-18-8-13-16(9-17(18)31-2)26-11-27-22(13)28-15-5-4-14(23)20(24)21(15)25;;/h4-6,11-13,15,19,31H,1-2,7-10,14H2,3H3,(H,27,28,29);4-7,10-12,15,17,20H,1-2,8-9,13-14H2,3H3,(H,26,27,28);4-10,13,17H,1-2,11-12H2,3H3,(H,27,28,29);3-6,9-11,14,17,28H,1,7-8,12-13H2,2H3,(H,24,25,26);3-5,8-9,11-12H,1,6-7,10H2,2H3,(H,26,27,28);2*1H4.
What are the key properties of 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-chlorophenyl]methanol;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;methane?
6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-chlorophenyl]methanol;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;methane has a molecular weight of 2253.80 g/mol, XLogP of 24.56, 36 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;[5-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-chlorophenyl]methanol;1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;methane is sourced from PubChem (CID 158022189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).