[(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;N-[3-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]phenyl]methanesulfonamide;N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide;[3-(methanesulfonamido)phenyl]boronic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine

C84H94BBrCl2N18O15S3 — CID 167563194

About [(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;N-[3-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]phenyl]methanesulfonamide;N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide;[3-(methanesulfonamido)phenyl]boronic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine

[(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;N-[3-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]phenyl]methanesulfonamide;N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide;[3-(methanesulfonamido)phenyl]boronic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (PubChem CID 167563194) has the molecular formula C84H94BBrCl2N18O15S3 and a molecular weight of 1853.61 g/mol. Its IUPAC name is [(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;N-[3-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]phenyl]methanesulfonamide;N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide;[3-(methanesulfonamido)phenyl]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;N-[3-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]phenyl]methanesulfonamide;N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide;[3-(methanesulfonamido)phenyl]boronic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
• PubChem CID: 167563194
• Molecular Formula: C84H94BBrCl2N18O15S3
• Molecular Weight: 1853.61 g/mol
• Exact Mass: 1850.50
• IUPAC Name: [(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;N-[3-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]phenyl]methanesulfonamide;N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide;[3-(methanesulfonamido)phenyl]boronic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
• SMILES: COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccc(-c5cccc(NS(C)(=O)=O)c5)cc4n3)c2)cc(C)c1C.CS(=O)(=O)Nc1cccc(-c2ccc3c(N4CCC[C@H]4CO)nc(Cl)nc3c2)c1.CS(=O)(=O)Nc1cccc(B(O)O)c1.OC[C@@H]1CCCN1c1nc(Cl)nc2cc(Br)ccc12
• InChI: InChI=1S/C32H35N7O4S.C20H21ClN4O3S.C13H13BrClN3O.C12H15N3O3.C7H10BNO4S/c1-20-13-26(16-29(43-3)21(20)2)38-17-30(33-19-38)35-32-34-28-15-23(22-7-5-8-24(14-22)37-44(4,41)42)10-11-27(28)31(36-32)39-12-6-9-25(39)18-40;1-29(27,28)24-15-5-2-4-13(10-15)14-7-8-17-18(11-14)22-20(21)23-19(17)25-9-3-6-16(25)12-26;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;1-14(12,13)9-7-4-2-3-6(5-7)8(10)11/h5,7-8,10-11,13-17,19,25,37,40H,6,9,12,18H2,1-4H3,(H,34,35,36);2,4-5,7-8,10-11,16,24,26H,3,6,9,12H2,1H3;3-4,6,9,19H,1-2,5,7H2;4-7H,13H2,1-3H3;2-5,9-11H,1H3/t25-;16-;9-;;/m000../s1
• InChIKey: DXWHLIDMMNOOOT-KWEIZXMASA-N
• XLogP: 11.69
• TPSA: 437.33 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1853.61
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'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;N-[3-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]phenyl]methanesulfonamide;N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide;[3-(methanesulfonamido)phenyl]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;N-[3-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]phenyl]methanesulfonamide;N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide;[3-(methanesulfonamido)phenyl]boronic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (CID 167563194) is [(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;N-[3-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]phenyl]methanesulfonamide;N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide;[3-(methanesulfonamido)phenyl]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;N-[3-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]phenyl]methanesulfonamide;N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide;[3-(methanesulfonamido)phenyl]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;N-[3-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]phenyl]methanesulfonamide;N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide;[3-(methanesulfonamido)phenyl]boronic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccc(-c5cccc(NS(C)(=O)=O)c5)cc4n3)c2)cc(C)c1C.CS(=O)(=O)Nc1cccc(-c2ccc3c(N4CCC[C@H]4CO)nc(Cl)nc3c2)c1.CS(=O)(=O)Nc1cccc(B(O)O)c1.OC[C@@H]1CCCN1c1nc(Cl)nc2cc(Br)ccc12.

What is the InChIKey of [(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;N-[3-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]phenyl]methanesulfonamide;N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide;[3-(methanesulfonamido)phenyl]boronic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The InChIKey is DXWHLIDMMNOOOT-KWEIZXMASA-N. The full InChI is InChI=1S/C32H35N7O4S.C20H21ClN4O3S.C13H13BrClN3O.C12H15N3O3.C7H10BNO4S/c1-20-13-26(16-29(43-3)21(20)2)38-17-30(33-19-38)35-32-34-28-15-23(22-7-5-8-24(14-22)37-44(4,41)42)10-11-27(28)31(36-32)39-12-6-9-25(39)18-40;1-29(27,28)24-15-5-2-4-13(10-15)14-7-8-17-18(11-14)22-20(21)23-19(17)25-9-3-6-16(25)12-26;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;1-14(12,13)9-7-4-2-3-6(5-7)8(10)11/h5,7-8,10-11,13-17,19,25,37,40H,6,9,12,18H2,1-4H3,(H,34,35,36);2,4-5,7-8,10-11,16,24,26H,3,6,9,12H2,1H3;3-4,6,9,19H,1-2,5,7H2;4-7H,13H2,1-3H3;2-5,9-11H,1H3/t25-;16-;9-;;/m000../s1.

What are the key properties of [(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;N-[3-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]phenyl]methanesulfonamide;N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide;[3-(methanesulfonamido)phenyl]boronic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

[(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;N-[3-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]phenyl]methanesulfonamide;N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide;[3-(methanesulfonamido)phenyl]boronic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine has a molecular weight of 1853.61 g/mol, XLogP of 11.69, 23 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;N-[3-[2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-7-yl]phenyl]methanesulfonamide;N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide;[3-(methanesulfonamido)phenyl]boronic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is sourced from PubChem (CID 167563194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).