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

C81H82BBrCl2F3N15O9 — CID 167579017

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

[(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-chloro-7-(3-fluorophenyl)quinazolin-4-yl]pyrrolidin-2-yl]methanol;(3-fluorophenyl)boronic acid;[(2S)-1-[7-(3-fluorophenyl)-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (PubChem CID 167579017) has the molecular formula C81H82BBrCl2F3N15O9 and a molecular weight of 1628.26 g/mol. Its IUPAC name is [(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-chloro-7-(3-fluorophenyl)quinazolin-4-yl]pyrrolidin-2-yl]methanol;(3-fluorophenyl)boronic acid;[(2S)-1-[7-(3-fluorophenyl)-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine.

Molecular Properties

• Compound Name: [(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-chloro-7-(3-fluorophenyl)quinazolin-4-yl]pyrrolidin-2-yl]methanol;(3-fluorophenyl)boronic acid;[(2S)-1-[7-(3-fluorophenyl)-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
• PubChem CID: 167579017
• Molecular Formula: C81H82BBrCl2F3N15O9
• Molecular Weight: 1628.26 g/mol
• Exact Mass: 1625.50
• IUPAC Name: [(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-chloro-7-(3-fluorophenyl)quinazolin-4-yl]pyrrolidin-2-yl]methanol;(3-fluorophenyl)boronic acid;[(2S)-1-[7-(3-fluorophenyl)-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;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(F)c5)cc4n3)c2)cc(C)c1C.OB(O)c1cccc(F)c1.OC[C@@H]1CCCN1c1nc(Cl)nc2cc(-c3cccc(F)c3)ccc12.OC[C@@H]1CCCN1c1nc(Cl)nc2cc(Br)ccc12
• InChI: InChI=1S/C31H31FN6O2.C19H17ClFN3O.C13H13BrClN3O.C12H15N3O3.C6H6BFO2/c1-19-12-25(15-28(40-3)20(19)2)37-16-29(33-18-37)35-31-34-27-14-22(21-6-4-7-23(32)13-21)9-10-26(27)30(36-31)38-11-5-8-24(38)17-39;20-19-22-17-10-13(12-3-1-4-14(21)9-12)6-7-16(17)18(23-19)24-8-2-5-15(24)11-25;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;8-6-3-1-2-5(4-6)7(9)10/h4,6-7,9-10,12-16,18,24,39H,5,8,11,17H2,1-3H3,(H,34,35,36);1,3-4,6-7,9-10,15,25H,2,5,8,11H2;3-4,6,9,19H,1-2,5,7H2;4-7H,13H2,1-3H3;1-4,9-10H/t24-;15-;9-;;/m000../s1
• InChIKey: GXRYLMRNHIGABA-HMZXRRLFSA-N
• XLogP: 13.99
• TPSA: 298.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1628.26
LogP ≤ 5	13.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

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;[(2S)-1-[2-chloro-7-(3-fluorophenyl)quinazolin-4-yl]pyrrolidin-2-yl]methanol;(3-fluorophenyl)boronic acid;[(2S)-1-[7-(3-fluorophenyl)-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The IUPAC name of [(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-chloro-7-(3-fluorophenyl)quinazolin-4-yl]pyrrolidin-2-yl]methanol;(3-fluorophenyl)boronic acid;[(2S)-1-[7-(3-fluorophenyl)-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (CID 167579017) is [(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-chloro-7-(3-fluorophenyl)quinazolin-4-yl]pyrrolidin-2-yl]methanol;(3-fluorophenyl)boronic acid;[(2S)-1-[7-(3-fluorophenyl)-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;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;[(2S)-1-[2-chloro-7-(3-fluorophenyl)quinazolin-4-yl]pyrrolidin-2-yl]methanol;(3-fluorophenyl)boronic acid;[(2S)-1-[7-(3-fluorophenyl)-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The canonical SMILES for [(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-chloro-7-(3-fluorophenyl)quinazolin-4-yl]pyrrolidin-2-yl]methanol;(3-fluorophenyl)boronic acid;[(2S)-1-[7-(3-fluorophenyl)-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;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(F)c5)cc4n3)c2)cc(C)c1C.OB(O)c1cccc(F)c1.OC[C@@H]1CCCN1c1nc(Cl)nc2cc(-c3cccc(F)c3)ccc12.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;[(2S)-1-[2-chloro-7-(3-fluorophenyl)quinazolin-4-yl]pyrrolidin-2-yl]methanol;(3-fluorophenyl)boronic acid;[(2S)-1-[7-(3-fluorophenyl)-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The InChIKey is GXRYLMRNHIGABA-HMZXRRLFSA-N. The full InChI is InChI=1S/C31H31FN6O2.C19H17ClFN3O.C13H13BrClN3O.C12H15N3O3.C6H6BFO2/c1-19-12-25(15-28(40-3)20(19)2)37-16-29(33-18-37)35-31-34-27-14-22(21-6-4-7-23(32)13-21)9-10-26(27)30(36-31)38-11-5-8-24(38)17-39;20-19-22-17-10-13(12-3-1-4-14(21)9-12)6-7-16(17)18(23-19)24-8-2-5-15(24)11-25;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;8-6-3-1-2-5(4-6)7(9)10/h4,6-7,9-10,12-16,18,24,39H,5,8,11,17H2,1-3H3,(H,34,35,36);1,3-4,6-7,9-10,15,25H,2,5,8,11H2;3-4,6,9,19H,1-2,5,7H2;4-7H,13H2,1-3H3;1-4,9-10H/t24-;15-;9-;;/m000../s1.

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

[(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-chloro-7-(3-fluorophenyl)quinazolin-4-yl]pyrrolidin-2-yl]methanol;(3-fluorophenyl)boronic acid;[(2S)-1-[7-(3-fluorophenyl)-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine has a molecular weight of 1628.26 g/mol, XLogP of 13.99, 17 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-chloro-7-(3-fluorophenyl)quinazolin-4-yl]pyrrolidin-2-yl]methanol;(3-fluorophenyl)boronic acid;[(2S)-1-[7-(3-fluorophenyl)-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is sourced from PubChem (CID 167579017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).