N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide;N-[3-(morpholin-4-ylmethyl)-5-[[6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C54H62BBrN14O6 — CID 160882817

About N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide;N-[3-(morpholin-4-ylmethyl)-5-[[6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide;N-[3-(morpholin-4-ylmethyl)-5-[[6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 160882817) has the molecular formula C54H62BBrN14O6 and a molecular weight of 1093.90 g/mol. Its IUPAC name is N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide;N-[3-(morpholin-4-ylmethyl)-5-[[6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

• Compound Name: N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide;N-[3-(morpholin-4-ylmethyl)-5-[[6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• PubChem CID: 160882817
• Molecular Formula: C54H62BBrN14O6
• Molecular Weight: 1093.90 g/mol
• Exact Mass: 1092.43
• IUPAC Name: N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide;N-[3-(morpholin-4-ylmethyl)-5-[[6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• SMILES: CC(=O)Nc1cc(CN2CCOCC2)cc(Nc2ncc3cc(-c4cn[nH]c4)ccc3n2)c1.CC(=O)Nc1cc(CN2CCOCC2)cc(Nc2ncc3cc(Br)ccc3n2)c1.CC1(C)OB(c2cn[nH]c2)OC1(C)C
• InChI: InChI=1S/C24H25N7O2.C21H22BrN5O2.C9H15BN2O2/c1-16(32)28-21-8-17(15-31-4-6-33-7-5-31)9-22(11-21)29-24-25-12-19-10-18(2-3-23(19)30-24)20-13-26-27-14-20;1-14(28)24-18-8-15(13-27-4-6-29-7-5-27)9-19(11-18)25-21-23-12-16-10-17(22)2-3-20(16)26-21;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h2-3,8-14H,4-7,15H2,1H3,(H,26,27)(H,28,32)(H,25,29,30);2-3,8-12H,4-7,13H2,1H3,(H,24,28)(H,23,25,26);5-6H,1-4H3,(H,11,12)
• InChIKey: SNGGTNLUFHKHOZ-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 234.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1093.90
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide;N-[3-(morpholin-4-ylmethyl)-5-[[6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The IUPAC name of N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide;N-[3-(morpholin-4-ylmethyl)-5-[[6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 160882817) is N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide;N-[3-(morpholin-4-ylmethyl)-5-[[6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

What is the SMILES notation for N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide;N-[3-(morpholin-4-ylmethyl)-5-[[6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The canonical SMILES for N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide;N-[3-(morpholin-4-ylmethyl)-5-[[6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC(=O)Nc1cc(CN2CCOCC2)cc(Nc2ncc3cc(-c4cn[nH]c4)ccc3n2)c1.CC(=O)Nc1cc(CN2CCOCC2)cc(Nc2ncc3cc(Br)ccc3n2)c1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.

What is the InChIKey of N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide;N-[3-(morpholin-4-ylmethyl)-5-[[6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The InChIKey is SNGGTNLUFHKHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2.C21H22BrN5O2.C9H15BN2O2/c1-16(32)28-21-8-17(15-31-4-6-33-7-5-31)9-22(11-21)29-24-25-12-19-10-18(2-3-23(19)30-24)20-13-26-27-14-20;1-14(28)24-18-8-15(13-27-4-6-29-7-5-27)9-19(11-18)25-21-23-12-16-10-17(22)2-3-20(16)26-21;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h2-3,8-14H,4-7,15H2,1H3,(H,26,27)(H,28,32)(H,25,29,30);2-3,8-12H,4-7,13H2,1H3,(H,24,28)(H,23,25,26);5-6H,1-4H3,(H,11,12).

What are the key properties of N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide;N-[3-(morpholin-4-ylmethyl)-5-[[6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide;N-[3-(morpholin-4-ylmethyl)-5-[[6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 1093.90 g/mol, XLogP of 8.19, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide;N-[3-(morpholin-4-ylmethyl)-5-[[6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]acetamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 160882817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).