6-bromo-2-chloroquinazoline;bis(3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenol);6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]quinazolin-2-amine;ethynyl(trimethyl)silane;3-(1-methylpyrazol-4-yl)-5-nitrophenol;bis(3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenol);2-pyrrolidin-1-ylethanol

C137H136Br3ClN32O9Si3 — CID 159001504

IUPAC6-bromo-2-chloroquinazoline;bis(3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenol);6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]quinazolin-2-amine;ethynyl(trimethyl)silane;3-(1-methylpyrazol-4-yl)-5-nitrophenol;bis(3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenol);2-pyrrolidin-1-ylethanol
SMILESC#C[Si](C)(C)C.C#Cc1ccc2nc(Nc3cc(OCCN4CCCC4)cc(-c4cnn(C)c4)c3)ncc2c1.Clc1ncc2cc(Br)ccc2n1.Cn1cc(-c2cc(O)cc(Nc3ncc4cc(Br)ccc4n3)c2)cn1.Cn1cc(-c2cc(O)cc(Nc3ncc4cc(Br)ccc4n3)c2)cn1.Cn1cc(-c2cc(O)cc(Nc3ncc4cc(C#C[Si](C)(C)C)ccc4n3)c2)cn1.Cn1cc(-c2cc(O)cc(Nc3ncc4cc(C#C[Si](C)(C)C)ccc4n3)c2)cn1.Cn1cc(-c2cc(O)cc([N+](=O)[O-])c2)cn1.OCCN1CCCC1
InChIInChI=1S/C26H26N6O.2C23H23N5OSi.2C18H14BrN5O.C10H9N3O3.C8H4BrClN2.C6H13NO.C5H10Si/c1-3-19-6-7-25-21(12-19)16-27-26(30-25)29-23-13-20(22-17-28-31(2)18-22)14-24(15-23)33-11-10-32-8-4-5-9-32;2*1-28-15-19(14-25-28)17-10-20(12-21(29)11-17)26-23-24-13-18-9-16(5-6-22(18)27-23)7-8-30(2,3)4;2*1-24-10-13(9-21-24)11-5-15(7-16(25)6-11)22-18-20-8-12-4-14(19)2-3-17(12)23-18;1-12-6-8(5-11-12)7-2-9(13(15)16)4-10(14)3-7;9-6-1-2-7-5(3-6)4-11-8(10)12-7;8-6-5-7-3-1-2-4-7;1-5-6(2,3)4/h1,6-7,12-18H,4-5,8-11H2,2H3,(H,27,29,30);2*5-6,9-15,29H,1-4H3,(H,24,26,27);2*2-10,25H,1H3,(H,20,22,23);2-6,14H,1H3;1-4H;8H,1-6H2;1H,2-4H3
InChIKeyJRJUEGXKOUITPQ-UHFFFAOYSA-N
MW2734.23 g/mol
LogP28.45
Rot. Bonds23

About 6-bromo-2-chloroquinazoline;bis(3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenol);6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]quinazolin-2-amine;ethynyl(trimethyl)silane;3-(1-methylpyrazol-4-yl)-5-nitrophenol;bis(3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenol);2-pyrrolidin-1-ylethanol

6-bromo-2-chloroquinazoline;bis(3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenol);6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]quinazolin-2-amine;ethynyl(trimethyl)silane;3-(1-methylpyrazol-4-yl)-5-nitrophenol;bis(3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenol);2-pyrrolidin-1-ylethanol (PubChem CID 159001504) has the molecular formula C137H136Br3ClN32O9Si3 and a molecular weight of 2734.23 g/mol. Its IUPAC name is 6-bromo-2-chloroquinazoline;bis(3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenol);6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]quinazolin-2-amine;ethynyl(trimethyl)silane;3-(1-methylpyrazol-4-yl)-5-nitrophenol;bis(3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenol);2-pyrrolidin-1-ylethanol.

Molecular Properties

Compound Name6-bromo-2-chloroquinazoline;bis(3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenol);6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]quinazolin-2-amine;ethynyl(trimethyl)silane;3-(1-methylpyrazol-4-yl)-5-nitrophenol;bis(3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenol);2-pyrrolidin-1-ylethanol
PubChem CID159001504
Molecular FormulaC137H136Br3ClN32O9Si3
Molecular Weight2734.23 g/mol
Exact Mass2728.77
IUPAC Name6-bromo-2-chloroquinazoline;bis(3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenol);6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]quinazolin-2-amine;ethynyl(trimethyl)silane;3-(1-methylpyrazol-4-yl)-5-nitrophenol;bis(3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenol);2-pyrrolidin-1-ylethanol
SMILESC#C[Si](C)(C)C.C#Cc1ccc2nc(Nc3cc(OCCN4CCCC4)cc(-c4cnn(C)c4)c3)ncc2c1.Clc1ncc2cc(Br)ccc2n1.Cn1cc(-c2cc(O)cc(Nc3ncc4cc(Br)ccc4n3)c2)cn1.Cn1cc(-c2cc(O)cc(Nc3ncc4cc(Br)ccc4n3)c2)cn1.Cn1cc(-c2cc(O)cc(Nc3ncc4cc(C#C[Si](C)(C)C)ccc4n3)c2)cn1.Cn1cc(-c2cc(O)cc(Nc3ncc4cc(C#C[Si](C)(C)C)ccc4n3)c2)cn1.Cn1cc(-c2cc(O)cc([N+](=O)[O-])c2)cn1.OCCN1CCCC1
InChIInChI=1S/C26H26N6O.2C23H23N5OSi.2C18H14BrN5O.C10H9N3O3.C8H4BrClN2.C6H13NO.C5H10Si/c1-3-19-6-7-25-21(12-19)16-27-26(30-25)29-23-13-20(22-17-28-31(2)18-22)14-24(15-23)33-11-10-32-8-4-5-9-32;2*1-28-15-19(14-25-28)17-10-20(12-21(29)11-17)26-23-24-13-18-9-16(5-6-22(18)27-23)7-8-30(2,3)4;2*1-24-10-13(9-21-24)11-5-15(7-16(25)6-11)22-18-20-8-12-4-14(19)2-3-17(12)23-18;1-12-6-8(5-11-12)7-2-9(13(15)16)4-10(14)3-7;9-6-1-2-7-5(3-6)4-11-8(10)12-7;8-6-5-7-3-1-2-4-7;1-5-6(2,3)4/h1,6-7,12-18H,4-5,8-11H2,2H3,(H,27,29,30);2*5-6,9-15,29H,1-4H3,(H,24,26,27);2*2-10,25H,1H3,(H,20,22,23);2-6,14H,1H3;1-4H;8H,1-6H2;1H,2-4H3
InChIKeyJRJUEGXKOUITPQ-UHFFFAOYSA-N
XLogP28.45
TPSA501.98 Ų
H-Bond Donors11
H-Bond Acceptors40
Rotatable Bonds23
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002734.23
LogP ≤ 528.45
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-chloroquinazoline;bis(3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenol);6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]quinazolin-2-amine;ethynyl(trimethyl)silane;3-(1-methylpyrazol-4-yl)-5-nitrophenol;bis(3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenol);2-pyrrolidin-1-ylethanol?
The IUPAC name of 6-bromo-2-chloroquinazoline;bis(3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenol);6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]quinazolin-2-amine;ethynyl(trimethyl)silane;3-(1-methylpyrazol-4-yl)-5-nitrophenol;bis(3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenol);2-pyrrolidin-1-ylethanol (CID 159001504) is 6-bromo-2-chloroquinazoline;bis(3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenol);6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]quinazolin-2-amine;ethynyl(trimethyl)silane;3-(1-methylpyrazol-4-yl)-5-nitrophenol;bis(3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenol);2-pyrrolidin-1-ylethanol.
What is the SMILES notation for 6-bromo-2-chloroquinazoline;bis(3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenol);6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]quinazolin-2-amine;ethynyl(trimethyl)silane;3-(1-methylpyrazol-4-yl)-5-nitrophenol;bis(3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenol);2-pyrrolidin-1-ylethanol?
The canonical SMILES for 6-bromo-2-chloroquinazoline;bis(3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenol);6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]quinazolin-2-amine;ethynyl(trimethyl)silane;3-(1-methylpyrazol-4-yl)-5-nitrophenol;bis(3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenol);2-pyrrolidin-1-ylethanol is C#C[Si](C)(C)C.C#Cc1ccc2nc(Nc3cc(OCCN4CCCC4)cc(-c4cnn(C)c4)c3)ncc2c1.Clc1ncc2cc(Br)ccc2n1.Cn1cc(-c2cc(O)cc(Nc3ncc4cc(Br)ccc4n3)c2)cn1.Cn1cc(-c2cc(O)cc(Nc3ncc4cc(Br)ccc4n3)c2)cn1.Cn1cc(-c2cc(O)cc(Nc3ncc4cc(C#C[Si](C)(C)C)ccc4n3)c2)cn1.Cn1cc(-c2cc(O)cc(Nc3ncc4cc(C#C[Si](C)(C)C)ccc4n3)c2)cn1.Cn1cc(-c2cc(O)cc([N+](=O)[O-])c2)cn1.OCCN1CCCC1.
What is the InChIKey of 6-bromo-2-chloroquinazoline;bis(3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenol);6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]quinazolin-2-amine;ethynyl(trimethyl)silane;3-(1-methylpyrazol-4-yl)-5-nitrophenol;bis(3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenol);2-pyrrolidin-1-ylethanol?
The InChIKey is JRJUEGXKOUITPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O.2C23H23N5OSi.2C18H14BrN5O.C10H9N3O3.C8H4BrClN2.C6H13NO.C5H10Si/c1-3-19-6-7-25-21(12-19)16-27-26(30-25)29-23-13-20(22-17-28-31(2)18-22)14-24(15-23)33-11-10-32-8-4-5-9-32;2*1-28-15-19(14-25-28)17-10-20(12-21(29)11-17)26-23-24-13-18-9-16(5-6-22(18)27-23)7-8-30(2,3)4;2*1-24-10-13(9-21-24)11-5-15(7-16(25)6-11)22-18-20-8-12-4-14(19)2-3-17(12)23-18;1-12-6-8(5-11-12)7-2-9(13(15)16)4-10(14)3-7;9-6-1-2-7-5(3-6)4-11-8(10)12-7;8-6-5-7-3-1-2-4-7;1-5-6(2,3)4/h1,6-7,12-18H,4-5,8-11H2,2H3,(H,27,29,30);2*5-6,9-15,29H,1-4H3,(H,24,26,27);2*2-10,25H,1H3,(H,20,22,23);2-6,14H,1H3;1-4H;8H,1-6H2;1H,2-4H3.
What are the key properties of 6-bromo-2-chloroquinazoline;bis(3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenol);6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]quinazolin-2-amine;ethynyl(trimethyl)silane;3-(1-methylpyrazol-4-yl)-5-nitrophenol;bis(3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenol);2-pyrrolidin-1-ylethanol?
6-bromo-2-chloroquinazoline;bis(3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenol);6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]quinazolin-2-amine;ethynyl(trimethyl)silane;3-(1-methylpyrazol-4-yl)-5-nitrophenol;bis(3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenol);2-pyrrolidin-1-ylethanol has a molecular weight of 2734.23 g/mol, XLogP of 28.45, 23 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-chloroquinazoline;bis(3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenol);6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]quinazolin-2-amine;ethynyl(trimethyl)silane;3-(1-methylpyrazol-4-yl)-5-nitrophenol;bis(3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenol);2-pyrrolidin-1-ylethanol is sourced from PubChem (CID 159001504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).