(3-acetamidophenyl)boronic acid;[(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]acetamide;N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]acetamide;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine

C87H94BBrCl2N18O12 — CID 167627032

About (3-acetamidophenyl)boronic acid;[(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]acetamide;N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]acetamide;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine

(3-acetamidophenyl)boronic acid;[(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]acetamide;N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]acetamide;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (PubChem CID 167627032) has the molecular formula C87H94BBrCl2N18O12 and a molecular weight of 1745.44 g/mol. Its IUPAC name is (3-acetamidophenyl)boronic acid;[(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]acetamide;N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]acetamide;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine.

Molecular Properties

• Compound Name: (3-acetamidophenyl)boronic acid;[(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]acetamide;N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]acetamide;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
• PubChem CID: 167627032
• Molecular Formula: C87H94BBrCl2N18O12
• Molecular Weight: 1745.44 g/mol
• Exact Mass: 1742.60
• IUPAC Name: (3-acetamidophenyl)boronic acid;[(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]acetamide;N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]acetamide;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
• SMILES: CC(=O)Nc1cccc(-c2ccc3c(N4CCC[C@H]4CO)nc(Cl)nc3c2)c1.CC(=O)Nc1cccc(B(O)O)c1.COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccc(-c5cccc(NC(C)=O)c5)cc4n3)c2)cc(C)c1C.OC[C@@H]1CCCN1c1nc(Cl)nc2cc(Br)ccc12
• InChI: InChI=1S/C33H35N7O3.C21H21ClN4O2.C13H13BrClN3O.C12H15N3O3.C8H10BNO3/c1-20-13-27(16-30(43-4)21(20)2)39-17-31(34-19-39)37-33-36-29-15-24(23-7-5-8-25(14-23)35-22(3)42)10-11-28(29)32(38-33)40-12-6-9-26(40)18-41;1-13(28)23-16-5-2-4-14(10-16)15-7-8-18-19(11-15)24-21(22)25-20(18)26-9-3-6-17(26)12-27;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;1-6(11)10-8-4-2-3-7(5-8)9(12)13/h5,7-8,10-11,13-17,19,26,41H,6,9,12,18H2,1-4H3,(H,35,42)(H,36,37,38);2,4-5,7-8,10-11,17,27H,3,6,9,12H2,1H3,(H,23,28);3-4,6,9,19H,1-2,5,7H2;4-7H,13H2,1-3H3;2-5,12-13H,1H3,(H,10,11)/t26-;17-;9-;;/m000../s1
• InChIKey: NGHCPVUJOBDBTP-XMMQSRSNSA-N
• XLogP: 13.45
• TPSA: 386.12 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1745.44
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-acetamidophenyl)boronic acid;[(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]acetamide;N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]acetamide;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The IUPAC name of (3-acetamidophenyl)boronic acid;[(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]acetamide;N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]acetamide;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (CID 167627032) is (3-acetamidophenyl)boronic acid;[(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]acetamide;N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]acetamide;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine.

What is the SMILES notation for (3-acetamidophenyl)boronic acid;[(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]acetamide;N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]acetamide;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The canonical SMILES for (3-acetamidophenyl)boronic acid;[(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]acetamide;N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]acetamide;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is CC(=O)Nc1cccc(-c2ccc3c(N4CCC[C@H]4CO)nc(Cl)nc3c2)c1.CC(=O)Nc1cccc(B(O)O)c1.COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccc(-c5cccc(NC(C)=O)c5)cc4n3)c2)cc(C)c1C.OC[C@@H]1CCCN1c1nc(Cl)nc2cc(Br)ccc12.

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

The InChIKey is NGHCPVUJOBDBTP-XMMQSRSNSA-N. The full InChI is InChI=1S/C33H35N7O3.C21H21ClN4O2.C13H13BrClN3O.C12H15N3O3.C8H10BNO3/c1-20-13-27(16-30(43-4)21(20)2)39-17-31(34-19-39)37-33-36-29-15-24(23-7-5-8-25(14-23)35-22(3)42)10-11-28(29)32(38-33)40-12-6-9-26(40)18-41;1-13(28)23-16-5-2-4-14(10-16)15-7-8-18-19(11-15)24-21(22)25-20(18)26-9-3-6-17(26)12-27;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;1-6(11)10-8-4-2-3-7(5-8)9(12)13/h5,7-8,10-11,13-17,19,26,41H,6,9,12,18H2,1-4H3,(H,35,42)(H,36,37,38);2,4-5,7-8,10-11,17,27H,3,6,9,12H2,1H3,(H,23,28);3-4,6,9,19H,1-2,5,7H2;4-7H,13H2,1-3H3;2-5,12-13H,1H3,(H,10,11)/t26-;17-;9-;;/m000../s1.

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

(3-acetamidophenyl)boronic acid;[(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]acetamide;N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]acetamide;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine has a molecular weight of 1745.44 g/mol, XLogP of 13.45, 20 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3-acetamidophenyl)boronic acid;[(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]acetamide;N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]acetamide;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is sourced from PubChem (CID 167627032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).