[(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;tert-butyl 4-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]pyrrolidin-2-yl]methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine

C129H168BBrCl2F3N25O18 — CID 167697323

About [(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;tert-butyl 4-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]pyrrolidin-2-yl]methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine

[(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;tert-butyl 4-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]pyrrolidin-2-yl]methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (PubChem CID 167697323) has the molecular formula C129H168BBrCl2F3N25O18 and a molecular weight of 2576.54 g/mol. Its IUPAC name is [(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;tert-butyl 4-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]pyrrolidin-2-yl]methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine.

Molecular Properties

• Compound Name: [(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;tert-butyl 4-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]pyrrolidin-2-yl]methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
• PubChem CID: 167697323
• Molecular Formula: C129H168BBrCl2F3N25O18
• Molecular Weight: 2576.54 g/mol
• Exact Mass: 2573.17
• IUPAC Name: [(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;tert-butyl 4-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]pyrrolidin-2-yl]methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
• SMILES: C.C.CC.CC(C)(C)OC(=O)N1CC=C(B(O)O)CC1.CC(C)(C)OC(=O)N1CC=C(c2ccc3c(N4CCC[C@H]4CO)nc(Cl)nc3c2)CC1.COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccc(C5=CCN(C(=O)OC(C)(C)C)CC5)cc4n3)c2)cc(C)c1C.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccc(C5=CCNCC5)cc4n3)c2)cc(C)c1C.OC[C@@H]1CCCN1c1nc(Cl)nc2cc(Br)ccc12.[2H]C(=O)C(F)(F)F
• InChI: InChI=1S/C35H43N7O4.C30H35N7O2.C23H29ClN4O3.C13H13BrClN3O.C12H15N3O3.C10H18BNO4.C2HF3O.C2H6.2CH4/c1-22-16-27(18-30(45-6)23(22)2)41-19-31(36-21-41)38-33-37-29-17-25(24-11-14-40(15-12-24)34(44)46-35(3,4)5)9-10-28(29)32(39-33)42-13-7-8-26(42)20-43;1-19-13-24(15-27(39-3)20(19)2)36-16-28(32-18-36)34-30-33-26-14-22(21-8-10-31-11-9-21)6-7-25(26)29(35-30)37-12-4-5-23(37)17-38;1-23(2,3)31-22(30)27-11-8-15(9-12-27)16-6-7-18-19(13-16)25-21(24)26-20(18)28-10-4-5-17(28)14-29;14-8-3-4-10-11(6-8)16-13(15)17-12(10)18-5-1-2-9(18)7-19;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;1-10(2,3)16-9(13)12-6-4-8(5-7-12)11(14)15;3-2(4,5)1-6;1-2;;/h9-11,16-19,21,26,43H,7-8,12-15,20H2,1-6H3,(H,37,38,39);6-8,13-16,18,23,31,38H,4-5,9-12,17H2,1-3H3,(H,33,34,35);6-8,13,17,29H,4-5,9-12,14H2,1-3H3;3-4,6,9,19H,1-2,5,7H2;4-7H,13H2,1-3H3;4,14-15H,5-7H2,1-3H3;1H;1-2H3;2*1H4/t26-;23-;17-;9-;;;;;;/m0000....../s1/i;;;;;;1D
• InChIKey: XVUVHYVTDIPSTO-KSYXYISFSA-N
• XLogP: 23.06
• TPSA: 504.87 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 40
• Rotatable Bonds: 24
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2576.54
LogP ≤ 5	23.06
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;tert-butyl 4-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]pyrrolidin-2-yl]methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The IUPAC name of [(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;tert-butyl 4-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]pyrrolidin-2-yl]methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (CID 167697323) is [(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;tert-butyl 4-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]pyrrolidin-2-yl]methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine.

What is the SMILES notation for [(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;tert-butyl 4-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]pyrrolidin-2-yl]methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The canonical SMILES for [(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;tert-butyl 4-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]pyrrolidin-2-yl]methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is C.C.CC.CC(C)(C)OC(=O)N1CC=C(B(O)O)CC1.CC(C)(C)OC(=O)N1CC=C(c2ccc3c(N4CCC[C@H]4CO)nc(Cl)nc3c2)CC1.COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccc(C5=CCN(C(=O)OC(C)(C)C)CC5)cc4n3)c2)cc(C)c1C.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccc(C5=CCNCC5)cc4n3)c2)cc(C)c1C.OC[C@@H]1CCCN1c1nc(Cl)nc2cc(Br)ccc12.[2H]C(=O)C(F)(F)F.

What is the InChIKey of [(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;tert-butyl 4-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]pyrrolidin-2-yl]methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The InChIKey is XVUVHYVTDIPSTO-KSYXYISFSA-N. The full InChI is InChI=1S/C35H43N7O4.C30H35N7O2.C23H29ClN4O3.C13H13BrClN3O.C12H15N3O3.C10H18BNO4.C2HF3O.C2H6.2CH4/c1-22-16-27(18-30(45-6)23(22)2)41-19-31(36-21-41)38-33-37-29-17-25(24-11-14-40(15-12-24)34(44)46-35(3,4)5)9-10-28(29)32(39-33)42-13-7-8-26(42)20-43;1-19-13-24(15-27(39-3)20(19)2)36-16-28(32-18-36)34-30-33-26-14-22(21-8-10-31-11-9-21)6-7-25(26)29(35-30)37-12-4-5-23(37)17-38;1-23(2,3)31-22(30)27-11-8-15(9-12-27)16-6-7-18-19(13-16)25-21(24)26-20(18)28-10-4-5-17(28)14-29;14-8-3-4-10-11(6-8)16-13(15)17-12(10)18-5-1-2-9(18)7-19;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;1-10(2,3)16-9(13)12-6-4-8(5-7-12)11(14)15;3-2(4,5)1-6;1-2;;/h9-11,16-19,21,26,43H,7-8,12-15,20H2,1-6H3,(H,37,38,39);6-8,13-16,18,23,31,38H,4-5,9-12,17H2,1-3H3,(H,33,34,35);6-8,13,17,29H,4-5,9-12,14H2,1-3H3;3-4,6,9,19H,1-2,5,7H2;4-7H,13H2,1-3H3;4,14-15H,5-7H2,1-3H3;1H;1-2H3;2*1H4/t26-;23-;17-;9-;;;;;;/m0000....../s1/i;;;;;;1D;;;.

What are the key properties of [(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;tert-butyl 4-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]pyrrolidin-2-yl]methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

[(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;tert-butyl 4-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]pyrrolidin-2-yl]methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine has a molecular weight of 2576.54 g/mol, XLogP of 23.06, 24 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;tert-butyl 4-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]pyrrolidin-2-yl]methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is sourced from PubChem (CID 167697323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).