6-bromo-2-chloroquinazoline;tert-butyl 2-[(1R,2R)-2-aminocyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[(6-bromoquinazolin-2-yl)amino]cyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]acetate;cis-(1R,2S)-1-N-[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]cyclopentane-1,2-diamine;(2,6-difluoro-3-methoxyphenyl)boronic acid;1-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]but-3-yn-2-one;prop-2-ynoic acid

C118H128BBr2ClF8N16O15 — CID 160996863

IUPAC6-bromo-2-chloroquinazoline;tert-butyl 2-[(1R,2R)-2-aminocyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[(6-bromoquinazolin-2-yl)amino]cyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]acetate;cis-(1R,2S)-1-N-[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]cyclopentane-1,2-diamine;(2,6-difluoro-3-methoxyphenyl)boronic acid;1-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]but-3-yn-2-one;prop-2-ynoic acid
SMILESC#CC(=O)C[C@H]1CCC[C@H]1Nc1ncc2cc(-c3c(F)ccc(OC)c3F)ccc2n1.C#CC(=O)O.CC(C)(C)OC(=O)C[C@H]1CCC[C@H]1N.CC(C)(C)OC(=O)C[C@H]1CCC[C@H]1Nc1ncc2cc(Br)ccc2n1.COc1ccc(F)c(-c2ccc3nc(N[C@@H]4CCC[C@@H]4CC(=O)OC(C)(C)C)ncc3c2)c1F.COc1ccc(F)c(-c2ccc3nc(N[C@@H]4CCC[C@@H]4N)ncc3c2)c1F.COc1ccc(F)c(B(O)O)c1F.Clc1ncc2cc(Br)ccc2n1
InChIInChI=1S/C26H29F2N3O3.C24H21F2N3O2.C20H20F2N4O.C19H24BrN3O2.C11H21NO2.C8H4BrClN2.C7H7BF2O3.C3H2O2/c1-26(2,3)34-22(32)13-15-6-5-7-19(15)30-25-29-14-17-12-16(8-10-20(17)31-25)23-18(27)9-11-21(33-4)24(23)28;1-3-17(30)12-14-5-4-6-19(14)28-24-27-13-16-11-15(7-9-20(16)29-24)22-18(25)8-10-21(31-2)23(22)26;1-27-17-8-6-13(21)18(19(17)22)11-5-7-15-12(9-11)10-24-20(25-15)26-16-4-2-3-14(16)23;1-19(2,3)25-17(24)10-12-5-4-6-15(12)22-18-21-11-13-9-14(20)7-8-16(13)23-18;1-11(2,3)14-10(13)7-8-5-4-6-9(8)12;9-6-1-2-7-5(3-6)4-11-8(10)12-7;1-13-5-3-2-4(9)6(7(5)10)8(11)12;1-2-3(4)5/h8-12,14-15,19H,5-7,13H2,1-4H3,(H,29,30,31);1,7-11,13-14,19H,4-6,12H2,2H3,(H,27,28,29);5-10,14,16H,2-4,23H2,1H3,(H,24,25,26);7-9,11-12,15H,4-6,10H2,1-3H3,(H,21,22,23);8-9H,4-7,12H2,1-3H3;1-4H;2-3,11-12H,1H3;1H,(H,4,5)/t15-,19-;14-,19-;14-,16+;12-,15-;8-,9-;;;/m11011.../s1
InChIKeyTVJDDRTWGLCIBL-AQHMEQRBSA-N
MW2368.48 g/mol
LogP23.48
Rot. Bonds24

About 6-bromo-2-chloroquinazoline;tert-butyl 2-[(1R,2R)-2-aminocyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[(6-bromoquinazolin-2-yl)amino]cyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]acetate;cis-(1R,2S)-1-N-[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]cyclopentane-1,2-diamine;(2,6-difluoro-3-methoxyphenyl)boronic acid;1-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]but-3-yn-2-one;prop-2-ynoic acid

6-bromo-2-chloroquinazoline;tert-butyl 2-[(1R,2R)-2-aminocyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[(6-bromoquinazolin-2-yl)amino]cyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]acetate;cis-(1R,2S)-1-N-[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]cyclopentane-1,2-diamine;(2,6-difluoro-3-methoxyphenyl)boronic acid;1-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]but-3-yn-2-one;prop-2-ynoic acid (PubChem CID 160996863) has the molecular formula C118H128BBr2ClF8N16O15 and a molecular weight of 2368.48 g/mol. Its IUPAC name is 6-bromo-2-chloroquinazoline;tert-butyl 2-[(1R,2R)-2-aminocyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[(6-bromoquinazolin-2-yl)amino]cyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]acetate;cis-(1R,2S)-1-N-[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]cyclopentane-1,2-diamine;(2,6-difluoro-3-methoxyphenyl)boronic acid;1-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]but-3-yn-2-one;prop-2-ynoic acid.

Molecular Properties

Compound Name6-bromo-2-chloroquinazoline;tert-butyl 2-[(1R,2R)-2-aminocyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[(6-bromoquinazolin-2-yl)amino]cyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]acetate;cis-(1R,2S)-1-N-[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]cyclopentane-1,2-diamine;(2,6-difluoro-3-methoxyphenyl)boronic acid;1-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]but-3-yn-2-one;prop-2-ynoic acid
PubChem CID160996863
Molecular FormulaC118H128BBr2ClF8N16O15
Molecular Weight2368.48 g/mol
Exact Mass2364.78
IUPAC Name6-bromo-2-chloroquinazoline;tert-butyl 2-[(1R,2R)-2-aminocyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[(6-bromoquinazolin-2-yl)amino]cyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]acetate;cis-(1R,2S)-1-N-[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]cyclopentane-1,2-diamine;(2,6-difluoro-3-methoxyphenyl)boronic acid;1-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]but-3-yn-2-one;prop-2-ynoic acid
SMILESC#CC(=O)C[C@H]1CCC[C@H]1Nc1ncc2cc(-c3c(F)ccc(OC)c3F)ccc2n1.C#CC(=O)O.CC(C)(C)OC(=O)C[C@H]1CCC[C@H]1N.CC(C)(C)OC(=O)C[C@H]1CCC[C@H]1Nc1ncc2cc(Br)ccc2n1.COc1ccc(F)c(-c2ccc3nc(N[C@@H]4CCC[C@@H]4CC(=O)OC(C)(C)C)ncc3c2)c1F.COc1ccc(F)c(-c2ccc3nc(N[C@@H]4CCC[C@@H]4N)ncc3c2)c1F.COc1ccc(F)c(B(O)O)c1F.Clc1ncc2cc(Br)ccc2n1
InChIInChI=1S/C26H29F2N3O3.C24H21F2N3O2.C20H20F2N4O.C19H24BrN3O2.C11H21NO2.C8H4BrClN2.C7H7BF2O3.C3H2O2/c1-26(2,3)34-22(32)13-15-6-5-7-19(15)30-25-29-14-17-12-16(8-10-20(17)31-25)23-18(27)9-11-21(33-4)24(23)28;1-3-17(30)12-14-5-4-6-19(14)28-24-27-13-16-11-15(7-9-20(16)29-24)22-18(25)8-10-21(31-2)23(22)26;1-27-17-8-6-13(21)18(19(17)22)11-5-7-15-12(9-11)10-24-20(25-15)26-16-4-2-3-14(16)23;1-19(2,3)25-17(24)10-12-5-4-6-15(12)22-18-21-11-13-9-14(20)7-8-16(13)23-18;1-11(2,3)14-10(13)7-8-5-4-6-9(8)12;9-6-1-2-7-5(3-6)4-11-8(10)12-7;1-13-5-3-2-4(9)6(7(5)10)8(11)12;1-2-3(4)5/h8-12,14-15,19H,5-7,13H2,1-4H3,(H,29,30,31);1,7-11,13-14,19H,4-6,12H2,2H3,(H,27,28,29);5-10,14,16H,2-4,23H2,1H3,(H,24,25,26);7-9,11-12,15H,4-6,10H2,1-3H3,(H,21,22,23);8-9H,4-7,12H2,1-3H3;1-4H;2-3,11-12H,1H3;1H,(H,4,5)/t15-,19-;14-,19-;14-,16+;12-,15-;8-,9-;;;/m11011.../s1
InChIKeyTVJDDRTWGLCIBL-AQHMEQRBSA-N
XLogP23.48
TPSA439.71 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds24
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002368.48
LogP ≤ 523.48
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-bromo-2-chloroquinazoline;tert-butyl 2-[(1R,2R)-2-aminocyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[(6-bromoquinazolin-2-yl)amino]cyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]acetate;cis-(1R,2S)-1-N-[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]cyclopentane-1,2-diamine;(2,6-difluoro-3-methoxyphenyl)boronic acid;1-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]but-3-yn-2-one;prop-2-ynoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-chloroquinazoline;tert-butyl 2-[(1R,2R)-2-aminocyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[(6-bromoquinazolin-2-yl)amino]cyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]acetate;cis-(1R,2S)-1-N-[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]cyclopentane-1,2-diamine;(2,6-difluoro-3-methoxyphenyl)boronic acid;1-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]but-3-yn-2-one;prop-2-ynoic acid?
The IUPAC name of 6-bromo-2-chloroquinazoline;tert-butyl 2-[(1R,2R)-2-aminocyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[(6-bromoquinazolin-2-yl)amino]cyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]acetate;cis-(1R,2S)-1-N-[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]cyclopentane-1,2-diamine;(2,6-difluoro-3-methoxyphenyl)boronic acid;1-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]but-3-yn-2-one;prop-2-ynoic acid (CID 160996863) is 6-bromo-2-chloroquinazoline;tert-butyl 2-[(1R,2R)-2-aminocyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[(6-bromoquinazolin-2-yl)amino]cyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]acetate;cis-(1R,2S)-1-N-[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]cyclopentane-1,2-diamine;(2,6-difluoro-3-methoxyphenyl)boronic acid;1-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]but-3-yn-2-one;prop-2-ynoic acid.
What is the SMILES notation for 6-bromo-2-chloroquinazoline;tert-butyl 2-[(1R,2R)-2-aminocyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[(6-bromoquinazolin-2-yl)amino]cyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]acetate;cis-(1R,2S)-1-N-[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]cyclopentane-1,2-diamine;(2,6-difluoro-3-methoxyphenyl)boronic acid;1-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]but-3-yn-2-one;prop-2-ynoic acid?
The canonical SMILES for 6-bromo-2-chloroquinazoline;tert-butyl 2-[(1R,2R)-2-aminocyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[(6-bromoquinazolin-2-yl)amino]cyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]acetate;cis-(1R,2S)-1-N-[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]cyclopentane-1,2-diamine;(2,6-difluoro-3-methoxyphenyl)boronic acid;1-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]but-3-yn-2-one;prop-2-ynoic acid is C#CC(=O)C[C@H]1CCC[C@H]1Nc1ncc2cc(-c3c(F)ccc(OC)c3F)ccc2n1.C#CC(=O)O.CC(C)(C)OC(=O)C[C@H]1CCC[C@H]1N.CC(C)(C)OC(=O)C[C@H]1CCC[C@H]1Nc1ncc2cc(Br)ccc2n1.COc1ccc(F)c(-c2ccc3nc(N[C@@H]4CCC[C@@H]4CC(=O)OC(C)(C)C)ncc3c2)c1F.COc1ccc(F)c(-c2ccc3nc(N[C@@H]4CCC[C@@H]4N)ncc3c2)c1F.COc1ccc(F)c(B(O)O)c1F.Clc1ncc2cc(Br)ccc2n1.
What is the InChIKey of 6-bromo-2-chloroquinazoline;tert-butyl 2-[(1R,2R)-2-aminocyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[(6-bromoquinazolin-2-yl)amino]cyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]acetate;cis-(1R,2S)-1-N-[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]cyclopentane-1,2-diamine;(2,6-difluoro-3-methoxyphenyl)boronic acid;1-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]but-3-yn-2-one;prop-2-ynoic acid?
The InChIKey is TVJDDRTWGLCIBL-AQHMEQRBSA-N. The full InChI is InChI=1S/C26H29F2N3O3.C24H21F2N3O2.C20H20F2N4O.C19H24BrN3O2.C11H21NO2.C8H4BrClN2.C7H7BF2O3.C3H2O2/c1-26(2,3)34-22(32)13-15-6-5-7-19(15)30-25-29-14-17-12-16(8-10-20(17)31-25)23-18(27)9-11-21(33-4)24(23)28;1-3-17(30)12-14-5-4-6-19(14)28-24-27-13-16-11-15(7-9-20(16)29-24)22-18(25)8-10-21(31-2)23(22)26;1-27-17-8-6-13(21)18(19(17)22)11-5-7-15-12(9-11)10-24-20(25-15)26-16-4-2-3-14(16)23;1-19(2,3)25-17(24)10-12-5-4-6-15(12)22-18-21-11-13-9-14(20)7-8-16(13)23-18;1-11(2,3)14-10(13)7-8-5-4-6-9(8)12;9-6-1-2-7-5(3-6)4-11-8(10)12-7;1-13-5-3-2-4(9)6(7(5)10)8(11)12;1-2-3(4)5/h8-12,14-15,19H,5-7,13H2,1-4H3,(H,29,30,31);1,7-11,13-14,19H,4-6,12H2,2H3,(H,27,28,29);5-10,14,16H,2-4,23H2,1H3,(H,24,25,26);7-9,11-12,15H,4-6,10H2,1-3H3,(H,21,22,23);8-9H,4-7,12H2,1-3H3;1-4H;2-3,11-12H,1H3;1H,(H,4,5)/t15-,19-;14-,19-;14-,16+;12-,15-;8-,9-;;;/m11011.../s1.
What are the key properties of 6-bromo-2-chloroquinazoline;tert-butyl 2-[(1R,2R)-2-aminocyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[(6-bromoquinazolin-2-yl)amino]cyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]acetate;cis-(1R,2S)-1-N-[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]cyclopentane-1,2-diamine;(2,6-difluoro-3-methoxyphenyl)boronic acid;1-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]but-3-yn-2-one;prop-2-ynoic acid?
6-bromo-2-chloroquinazoline;tert-butyl 2-[(1R,2R)-2-aminocyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[(6-bromoquinazolin-2-yl)amino]cyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]acetate;cis-(1R,2S)-1-N-[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]cyclopentane-1,2-diamine;(2,6-difluoro-3-methoxyphenyl)boronic acid;1-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]but-3-yn-2-one;prop-2-ynoic acid has a molecular weight of 2368.48 g/mol, XLogP of 23.48, 24 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-chloroquinazoline;tert-butyl 2-[(1R,2R)-2-aminocyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[(6-bromoquinazolin-2-yl)amino]cyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]acetate;cis-(1R,2S)-1-N-[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]cyclopentane-1,2-diamine;(2,6-difluoro-3-methoxyphenyl)boronic acid;1-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]but-3-yn-2-one;prop-2-ynoic acid is sourced from PubChem (CID 160996863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).