6-bromo-N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-8-fluoroquinazolin-2-amine;N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine;[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;3-[(6-ethynylquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)benzamide

C95H93BrF2N24O6 — CID 158288491

About 6-bromo-N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-8-fluoroquinazolin-2-amine;N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine;[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;3-[(6-ethynylquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)benzamide

6-bromo-N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-8-fluoroquinazolin-2-amine;N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine;[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;3-[(6-ethynylquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)benzamide (PubChem CID 158288491) has the molecular formula C95H93BrF2N24O6 and a molecular weight of 1784.85 g/mol. Its IUPAC name is 6-bromo-N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-8-fluoroquinazolin-2-amine;N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine;[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;3-[(6-ethynylquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 6-bromo-N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-8-fluoroquinazolin-2-amine;N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine;[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;3-[(6-ethynylquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)benzamide
• PubChem CID: 158288491
• Molecular Formula: C95H93BrF2N24O6
• Molecular Weight: 1784.85 g/mol
• Exact Mass: 1782.69
• IUPAC Name: 6-bromo-N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-8-fluoroquinazolin-2-amine;N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine;[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;3-[(6-ethynylquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)benzamide
• SMILES: C#Cc1cc(F)c2nc(Nc3cc(OCCN(C)C)cc(-c4cnn(C)c4)c3)ncc2c1.C#Cc1cc(OC)c2nc(Nc3cc(C(=O)N4CCN(C)CC4)cc(-c4cnn(C)c4)c3)ncc2c1.C#Cc1ccc2nc(Nc3cc(CN4CCOCC4)cc(C(N)=O)c3)ncc2c1.CN(C)CCOc1cc(Nc2ncc3cc(Br)cc(F)c3n2)cc(-c2cnn(C)c2)c1
• InChI: InChI=1S/C27H27N7O2.C24H23FN6O.C22H22BrFN6O.C22H21N5O2/c1-5-18-10-21-15-28-27(31-25(21)24(11-18)36-4)30-23-13-19(22-16-29-33(3)17-22)12-20(14-23)26(35)34-8-6-32(2)7-9-34;1-5-16-8-18-13-26-24(29-23(18)22(25)9-16)28-20-10-17(19-14-27-31(4)15-19)11-21(12-20)32-7-6-30(2)3;1-29(2)4-5-31-19-8-14(16-12-26-30(3)13-16)7-18(10-19)27-22-25-11-15-6-17(23)9-20(24)21(15)28-22;1-2-15-3-4-20-18(9-15)13-24-22(26-20)25-19-11-16(10-17(12-19)21(23)28)14-27-5-7-29-8-6-27/h1,10-17H,6-9H2,2-4H3,(H,28,30,31);1,8-15H,6-7H2,2-4H3,(H,26,28,29);6-13H,4-5H2,1-3H3,(H,25,27,28);1,3-4,9-13H,5-8,14H2,(H2,23,28)(H,24,25,26)
• InChIKey: GLBNIEHCZDHIAN-UHFFFAOYSA-N
• XLogP: 13.89
• TPSA: 317.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1784.85
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-8-fluoroquinazolin-2-amine;N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine;[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;3-[(6-ethynylquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)benzamide?

The IUPAC name of 6-bromo-N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-8-fluoroquinazolin-2-amine;N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine;[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;3-[(6-ethynylquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)benzamide (CID 158288491) is 6-bromo-N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-8-fluoroquinazolin-2-amine;N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine;[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;3-[(6-ethynylquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)benzamide.

What is the SMILES notation for 6-bromo-N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-8-fluoroquinazolin-2-amine;N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine;[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;3-[(6-ethynylquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)benzamide?

The canonical SMILES for 6-bromo-N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-8-fluoroquinazolin-2-amine;N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine;[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;3-[(6-ethynylquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)benzamide is C#Cc1cc(F)c2nc(Nc3cc(OCCN(C)C)cc(-c4cnn(C)c4)c3)ncc2c1.C#Cc1cc(OC)c2nc(Nc3cc(C(=O)N4CCN(C)CC4)cc(-c4cnn(C)c4)c3)ncc2c1.C#Cc1ccc2nc(Nc3cc(CN4CCOCC4)cc(C(N)=O)c3)ncc2c1.CN(C)CCOc1cc(Nc2ncc3cc(Br)cc(F)c3n2)cc(-c2cnn(C)c2)c1.

What is the InChIKey of 6-bromo-N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-8-fluoroquinazolin-2-amine;N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine;[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;3-[(6-ethynylquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)benzamide?

The InChIKey is GLBNIEHCZDHIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2.C24H23FN6O.C22H22BrFN6O.C22H21N5O2/c1-5-18-10-21-15-28-27(31-25(21)24(11-18)36-4)30-23-13-19(22-16-29-33(3)17-22)12-20(14-23)26(35)34-8-6-32(2)7-9-34;1-5-16-8-18-13-26-24(29-23(18)22(25)9-16)28-20-10-17(19-14-27-31(4)15-19)11-21(12-20)32-7-6-30(2)3;1-29(2)4-5-31-19-8-14(16-12-26-30(3)13-16)7-18(10-19)27-22-25-11-15-6-17(23)9-20(24)21(15)28-22;1-2-15-3-4-20-18(9-15)13-24-22(26-20)25-19-11-16(10-17(12-19)21(23)28)14-27-5-7-29-8-6-27/h1,10-17H,6-9H2,2-4H3,(H,28,30,31);1,8-15H,6-7H2,2-4H3,(H,26,28,29);6-13H,4-5H2,1-3H3,(H,25,27,28);1,3-4,9-13H,5-8,14H2,(H2,23,28)(H,24,25,26).

What are the key properties of 6-bromo-N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-8-fluoroquinazolin-2-amine;N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine;[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;3-[(6-ethynylquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)benzamide?

6-bromo-N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-8-fluoroquinazolin-2-amine;N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine;[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;3-[(6-ethynylquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)benzamide has a molecular weight of 1784.85 g/mol, XLogP of 13.89, 24 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-8-fluoroquinazolin-2-amine;N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine;[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-(4-methylpiperazin-1-yl)methanone;3-[(6-ethynylquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 158288491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).