1-[(3S)-4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;4-[2-amino-6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;7-bromo-6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-amine;7-bromo-2,6-dichloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;bis(N,N-diethylethanamine);(2,4-dimethoxyphenyl)methanamine;(3-hydroxynaphthalen-1-yl)boronic acid;(2S)-2-methylpiperidine;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid

C170H185BBr3Cl10F9N26O16 — CID 159260972

IUPAC1-[(3S)-4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;4-[2-amino-6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;7-bromo-6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-amine;7-bromo-2,6-dichloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;bis(N,N-diethylethanamine);(2,4-dimethoxyphenyl)methanamine;(3-hydroxynaphthalen-1-yl)boronic acid;(2S)-2-methylpiperidine;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(N)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)[C@@H](C)C1.CCN(CC)CC.CCN(CC)CC.COc1ccc(CN)c(OC)c1.COc1ccc(CNc2nc(N3CCCC[C@@H]3C)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)c(OC)c1.COc1ccc(CNc2nc(N3CCCC[C@@H]3C)c3cc(Cl)c(Br)c(F)c3n2)c(OC)c1.C[C@H]1CCCCN1.C[C@H]1CCCCN1c1nc(Cl)nc2c(F)c(Br)c(Cl)cc12.C[C@H]1CCCCN1c1nc(N)nc2c(F)c(-c3cc(O)cc4ccccc34)c(Cl)cc12.Fc1c(Br)c(Cl)cc2c(Cl)nc(Cl)nc12.O=C(O)C(F)(F)F.OB(O)c1cc(O)cc2ccccc12
InChIInChI=1S/C33H32ClFN4O3.C26H23ClFN5O2.C24H22ClFN4O.C23H25BrClFN4O2.C14H13BrCl2FN3.C10H9BO3.C9H13NO2.C8HBrCl3FN2.C6H13N.2C6H15N.C3H3ClO.C2HF3O2/c1-19-8-6-7-13-39(19)32-26-17-27(34)29(25-15-22(40)14-20-9-4-5-10-24(20)25)30(35)31(26)37-33(38-32)36-18-21-11-12-23(41-2)16-28(21)42-3;1-3-21(35)32-8-9-33(14(2)13-32)25-19-12-20(27)22(23(28)24(19)30-26(29)31-25)18-11-16(34)10-15-6-4-5-7-17(15)18;1-13-6-4-5-9-30(13)23-18-12-19(25)20(21(26)22(18)28-24(27)29-23)17-11-15(31)10-14-7-2-3-8-16(14)17;1-13-6-4-5-9-30(13)22-16-11-17(25)19(24)20(26)21(16)28-23(29-22)27-12-14-7-8-15(31-2)10-18(14)32-3;1-7-4-2-3-5-21(7)13-8-6-9(16)10(15)11(18)12(8)19-14(17)20-13;12-8-5-7-3-1-2-4-9(7)10(6-8)11(13)14;1-11-8-4-3-7(6-10)9(5-8)12-2;9-4-3(10)1-2-6(5(4)13)14-8(12)15-7(2)11;1-6-4-2-3-5-7-6;2*1-4-7(5-2)6-3;1-2-3(4)5;3-2(4,5)1(6)7/h4-5,9-12,14-17,19,40H,6-8,13,18H2,1-3H3,(H,36,37,38);3-7,10-12,14,34H,1,8-9,13H2,2H3,(H2,29,30,31);2-3,7-8,10-13,31H,4-6,9H2,1H3,(H2,27,28,29);7-8,10-11,13H,4-6,9,12H2,1-3H3,(H,27,28,29);6-7H,2-5H2,1H3;1-6,12-14H;3-5H,6,10H2,1-2H3;1H;6-7H,2-5H2,1H3;2*4-6H2,1-3H3;2H,1H2;(H,6,7)/t19-;14-;2*13-;7-;;;;6-;;;;/m00000...0..../s1
InChIKeyWRAGFTKFBKZTOR-HXLPKNGESA-N
MW3624.55 g/mol
LogP41.32
Rot. Bonds30

About 1-[(3S)-4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;4-[2-amino-6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;7-bromo-6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-amine;7-bromo-2,6-dichloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;bis(N,N-diethylethanamine);(2,4-dimethoxyphenyl)methanamine;(3-hydroxynaphthalen-1-yl)boronic acid;(2S)-2-methylpiperidine;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid

1-[(3S)-4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;4-[2-amino-6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;7-bromo-6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-amine;7-bromo-2,6-dichloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;bis(N,N-diethylethanamine);(2,4-dimethoxyphenyl)methanamine;(3-hydroxynaphthalen-1-yl)boronic acid;(2S)-2-methylpiperidine;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid (PubChem CID 159260972) has the molecular formula C170H185BBr3Cl10F9N26O16 and a molecular weight of 3624.55 g/mol. Its IUPAC name is 1-[(3S)-4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;4-[2-amino-6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;7-bromo-6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-amine;7-bromo-2,6-dichloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;bis(N,N-diethylethanamine);(2,4-dimethoxyphenyl)methanamine;(3-hydroxynaphthalen-1-yl)boronic acid;(2S)-2-methylpiperidine;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3S)-4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;4-[2-amino-6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;7-bromo-6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-amine;7-bromo-2,6-dichloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;bis(N,N-diethylethanamine);(2,4-dimethoxyphenyl)methanamine;(3-hydroxynaphthalen-1-yl)boronic acid;(2S)-2-methylpiperidine;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid
PubChem CID159260972
Molecular FormulaC170H185BBr3Cl10F9N26O16
Molecular Weight3624.55 g/mol
Exact Mass3614.88
IUPAC Name1-[(3S)-4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;4-[2-amino-6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;7-bromo-6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-amine;7-bromo-2,6-dichloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;bis(N,N-diethylethanamine);(2,4-dimethoxyphenyl)methanamine;(3-hydroxynaphthalen-1-yl)boronic acid;(2S)-2-methylpiperidine;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(N)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)[C@@H](C)C1.CCN(CC)CC.CCN(CC)CC.COc1ccc(CN)c(OC)c1.COc1ccc(CNc2nc(N3CCCC[C@@H]3C)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)c(OC)c1.COc1ccc(CNc2nc(N3CCCC[C@@H]3C)c3cc(Cl)c(Br)c(F)c3n2)c(OC)c1.C[C@H]1CCCCN1.C[C@H]1CCCCN1c1nc(Cl)nc2c(F)c(Br)c(Cl)cc12.C[C@H]1CCCCN1c1nc(N)nc2c(F)c(-c3cc(O)cc4ccccc34)c(Cl)cc12.Fc1c(Br)c(Cl)cc2c(Cl)nc(Cl)nc12.O=C(O)C(F)(F)F.OB(O)c1cc(O)cc2ccccc12
InChIInChI=1S/C33H32ClFN4O3.C26H23ClFN5O2.C24H22ClFN4O.C23H25BrClFN4O2.C14H13BrCl2FN3.C10H9BO3.C9H13NO2.C8HBrCl3FN2.C6H13N.2C6H15N.C3H3ClO.C2HF3O2/c1-19-8-6-7-13-39(19)32-26-17-27(34)29(25-15-22(40)14-20-9-4-5-10-24(20)25)30(35)31(26)37-33(38-32)36-18-21-11-12-23(41-2)16-28(21)42-3;1-3-21(35)32-8-9-33(14(2)13-32)25-19-12-20(27)22(23(28)24(19)30-26(29)31-25)18-11-16(34)10-15-6-4-5-7-17(15)18;1-13-6-4-5-9-30(13)23-18-12-19(25)20(21(26)22(18)28-24(27)29-23)17-11-15(31)10-14-7-2-3-8-16(14)17;1-13-6-4-5-9-30(13)22-16-11-17(25)19(24)20(26)21(16)28-23(29-22)27-12-14-7-8-15(31-2)10-18(14)32-3;1-7-4-2-3-5-21(7)13-8-6-9(16)10(15)11(18)12(8)19-14(17)20-13;12-8-5-7-3-1-2-4-9(7)10(6-8)11(13)14;1-11-8-4-3-7(6-10)9(5-8)12-2;9-4-3(10)1-2-6(5(4)13)14-8(12)15-7(2)11;1-6-4-2-3-5-7-6;2*1-4-7(5-2)6-3;1-2-3(4)5;3-2(4,5)1(6)7/h4-5,9-12,14-17,19,40H,6-8,13,18H2,1-3H3,(H,36,37,38);3-7,10-12,14,34H,1,8-9,13H2,2H3,(H2,29,30,31);2-3,7-8,10-13,31H,4-6,9H2,1H3,(H2,27,28,29);7-8,10-11,13H,4-6,9,12H2,1-3H3,(H,27,28,29);6-7H,2-5H2,1H3;1-6,12-14H;3-5H,6,10H2,1-2H3;1H;6-7H,2-5H2,1H3;2*4-6H2,1-3H3;2H,1H2;(H,6,7)/t19-;14-;2*13-;7-;;;;6-;;;;/m00000...0..../s1
InChIKeyWRAGFTKFBKZTOR-HXLPKNGESA-N
XLogP41.32
TPSA542.95 Ų
H-Bond Donors13
H-Bond Acceptors40
Rotatable Bonds30
Heavy Atoms235
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003624.55
LogP ≤ 541.32
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze 1-[(3S)-4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;4-[2-amino-6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;7-bromo-6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-amine;7-bromo-2,6-dichloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;bis(N,N-diethylethanamine);(2,4-dimethoxyphenyl)methanamine;(3-hydroxynaphthalen-1-yl)boronic acid;(2S)-2-methylpiperidine;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;4-[2-amino-6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;7-bromo-6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-amine;7-bromo-2,6-dichloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;bis(N,N-diethylethanamine);(2,4-dimethoxyphenyl)methanamine;(3-hydroxynaphthalen-1-yl)boronic acid;(2S)-2-methylpiperidine;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3S)-4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;4-[2-amino-6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;7-bromo-6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-amine;7-bromo-2,6-dichloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;bis(N,N-diethylethanamine);(2,4-dimethoxyphenyl)methanamine;(3-hydroxynaphthalen-1-yl)boronic acid;(2S)-2-methylpiperidine;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid (CID 159260972) is 1-[(3S)-4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;4-[2-amino-6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;7-bromo-6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-amine;7-bromo-2,6-dichloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;bis(N,N-diethylethanamine);(2,4-dimethoxyphenyl)methanamine;(3-hydroxynaphthalen-1-yl)boronic acid;(2S)-2-methylpiperidine;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3S)-4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;4-[2-amino-6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;7-bromo-6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-amine;7-bromo-2,6-dichloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;bis(N,N-diethylethanamine);(2,4-dimethoxyphenyl)methanamine;(3-hydroxynaphthalen-1-yl)boronic acid;(2S)-2-methylpiperidine;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3S)-4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;4-[2-amino-6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;7-bromo-6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-amine;7-bromo-2,6-dichloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;bis(N,N-diethylethanamine);(2,4-dimethoxyphenyl)methanamine;(3-hydroxynaphthalen-1-yl)boronic acid;(2S)-2-methylpiperidine;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid is C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(N)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)[C@@H](C)C1.CCN(CC)CC.CCN(CC)CC.COc1ccc(CN)c(OC)c1.COc1ccc(CNc2nc(N3CCCC[C@@H]3C)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)c(OC)c1.COc1ccc(CNc2nc(N3CCCC[C@@H]3C)c3cc(Cl)c(Br)c(F)c3n2)c(OC)c1.C[C@H]1CCCCN1.C[C@H]1CCCCN1c1nc(Cl)nc2c(F)c(Br)c(Cl)cc12.C[C@H]1CCCCN1c1nc(N)nc2c(F)c(-c3cc(O)cc4ccccc34)c(Cl)cc12.Fc1c(Br)c(Cl)cc2c(Cl)nc(Cl)nc12.O=C(O)C(F)(F)F.OB(O)c1cc(O)cc2ccccc12.
What is the InChIKey of 1-[(3S)-4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;4-[2-amino-6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;7-bromo-6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-amine;7-bromo-2,6-dichloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;bis(N,N-diethylethanamine);(2,4-dimethoxyphenyl)methanamine;(3-hydroxynaphthalen-1-yl)boronic acid;(2S)-2-methylpiperidine;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid?
The InChIKey is WRAGFTKFBKZTOR-HXLPKNGESA-N. The full InChI is InChI=1S/C33H32ClFN4O3.C26H23ClFN5O2.C24H22ClFN4O.C23H25BrClFN4O2.C14H13BrCl2FN3.C10H9BO3.C9H13NO2.C8HBrCl3FN2.C6H13N.2C6H15N.C3H3ClO.C2HF3O2/c1-19-8-6-7-13-39(19)32-26-17-27(34)29(25-15-22(40)14-20-9-4-5-10-24(20)25)30(35)31(26)37-33(38-32)36-18-21-11-12-23(41-2)16-28(21)42-3;1-3-21(35)32-8-9-33(14(2)13-32)25-19-12-20(27)22(23(28)24(19)30-26(29)31-25)18-11-16(34)10-15-6-4-5-7-17(15)18;1-13-6-4-5-9-30(13)23-18-12-19(25)20(21(26)22(18)28-24(27)29-23)17-11-15(31)10-14-7-2-3-8-16(14)17;1-13-6-4-5-9-30(13)22-16-11-17(25)19(24)20(26)21(16)28-23(29-22)27-12-14-7-8-15(31-2)10-18(14)32-3;1-7-4-2-3-5-21(7)13-8-6-9(16)10(15)11(18)12(8)19-14(17)20-13;12-8-5-7-3-1-2-4-9(7)10(6-8)11(13)14;1-11-8-4-3-7(6-10)9(5-8)12-2;9-4-3(10)1-2-6(5(4)13)14-8(12)15-7(2)11;1-6-4-2-3-5-7-6;2*1-4-7(5-2)6-3;1-2-3(4)5;3-2(4,5)1(6)7/h4-5,9-12,14-17,19,40H,6-8,13,18H2,1-3H3,(H,36,37,38);3-7,10-12,14,34H,1,8-9,13H2,2H3,(H2,29,30,31);2-3,7-8,10-13,31H,4-6,9H2,1H3,(H2,27,28,29);7-8,10-11,13H,4-6,9,12H2,1-3H3,(H,27,28,29);6-7H,2-5H2,1H3;1-6,12-14H;3-5H,6,10H2,1-2H3;1H;6-7H,2-5H2,1H3;2*4-6H2,1-3H3;2H,1H2;(H,6,7)/t19-;14-;2*13-;7-;;;;6-;;;;/m00000...0..../s1.
What are the key properties of 1-[(3S)-4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;4-[2-amino-6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;7-bromo-6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-amine;7-bromo-2,6-dichloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;bis(N,N-diethylethanamine);(2,4-dimethoxyphenyl)methanamine;(3-hydroxynaphthalen-1-yl)boronic acid;(2S)-2-methylpiperidine;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid?
1-[(3S)-4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;4-[2-amino-6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;7-bromo-6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-amine;7-bromo-2,6-dichloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;bis(N,N-diethylethanamine);(2,4-dimethoxyphenyl)methanamine;(3-hydroxynaphthalen-1-yl)boronic acid;(2S)-2-methylpiperidine;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid has a molecular weight of 3624.55 g/mol, XLogP of 41.32, 30 rotatable bonds, 13 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;4-[2-amino-6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;7-bromo-6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-amine;7-bromo-2,6-dichloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;bis(N,N-diethylethanamine);(2,4-dimethoxyphenyl)methanamine;(3-hydroxynaphthalen-1-yl)boronic acid;(2S)-2-methylpiperidine;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159260972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).