1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)butan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one

C160H176N30O9 — CID 158274181

IUPAC1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)butan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one
SMILESC#Cc1cccc(Nc2ncnc3ccc(CC(=O)C(C)N4CCN(C(C)C)CC4)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(CC(=O)CCN4CCN(C(C)C)CC4)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(CC(=O)CN4CCC(N5CCN(C)CC5)CC4)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(CC(=O)CN4CCC(O)CC4)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(CC(=O)CN4CCN(C(=O)C5CC5)CC4)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(CC(=O)CN4CCN(CCOC)CC4)cc23)c1
InChIInChI=1S/C29H34N6O.C27H27N5O2.2C27H31N5O.C26H29N5O2.C24H24N4O2/c1-3-22-5-4-6-24(17-22)32-29-27-19-23(7-8-28(27)30-21-31-29)18-26(36)20-34-11-9-25(10-12-34)35-15-13-33(2)14-16-35;1-2-19-4-3-5-22(14-19)30-26-24-16-20(6-9-25(24)28-18-29-26)15-23(33)17-31-10-12-32(13-11-31)27(34)21-7-8-21;1-5-21-7-6-8-23(15-21)30-27-24-16-22(9-10-25(24)28-18-29-27)17-26(33)20(4)32-13-11-31(12-14-32)19(2)3;1-4-21-6-5-7-23(16-21)30-27-25-18-22(8-9-26(25)28-19-29-27)17-24(33)10-11-31-12-14-32(15-13-31)20(2)3;1-3-20-5-4-6-22(15-20)29-26-24-17-21(7-8-25(24)27-19-28-26)16-23(32)18-31-11-9-30(10-12-31)13-14-33-2;1-2-17-4-3-5-19(12-17)27-24-22-14-18(6-7-23(22)25-16-26-24)13-21(30)15-28-10-8-20(29)9-11-28/h1,4-8,17,19,21,25H,9-16,18,20H2,2H3,(H,30,31,32);1,3-6,9,14,16,18,21H,7-8,10-13,15,17H2,(H,28,29,30);1,6-10,15-16,18-20H,11-14,17H2,2-4H3,(H,28,29,30);1,5-9,16,18-20H,10-15,17H2,2-3H3,(H,28,29,30);1,4-8,15,17,19H,9-14,16,18H2,2H3,(H,27,28,29);1,3-7,12,14,16,20,29H,8-11,13,15H2,(H,25,26,27)
InChIKeyGJKDLBNPFZTASW-UHFFFAOYSA-N
MW2663.37 g/mol
LogP19.62
Rot. Bonds44

About 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)butan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one

1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)butan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one (PubChem CID 158274181) has the molecular formula C160H176N30O9 and a molecular weight of 2663.37 g/mol. Its IUPAC name is 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)butan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one.

Molecular Properties

Compound Name1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)butan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one
PubChem CID158274181
Molecular FormulaC160H176N30O9
Molecular Weight2663.37 g/mol
Exact Mass2661.42
IUPAC Name1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)butan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one
SMILESC#Cc1cccc(Nc2ncnc3ccc(CC(=O)C(C)N4CCN(C(C)C)CC4)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(CC(=O)CCN4CCN(C(C)C)CC4)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(CC(=O)CN4CCC(N5CCN(C)CC5)CC4)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(CC(=O)CN4CCC(O)CC4)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(CC(=O)CN4CCN(C(=O)C5CC5)CC4)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(CC(=O)CN4CCN(CCOC)CC4)cc23)c1
InChIInChI=1S/C29H34N6O.C27H27N5O2.2C27H31N5O.C26H29N5O2.C24H24N4O2/c1-3-22-5-4-6-24(17-22)32-29-27-19-23(7-8-28(27)30-21-31-29)18-26(36)20-34-11-9-25(10-12-34)35-15-13-33(2)14-16-35;1-2-19-4-3-5-22(14-19)30-26-24-16-20(6-9-25(24)28-18-29-26)15-23(33)17-31-10-12-32(13-11-31)27(34)21-7-8-21;1-5-21-7-6-8-23(15-21)30-27-24-16-22(9-10-25(24)28-18-29-27)17-26(33)20(4)32-13-11-31(12-14-32)19(2)3;1-4-21-6-5-7-23(16-21)30-27-25-18-22(8-9-26(25)28-19-29-27)17-24(33)10-11-31-12-14-32(15-13-31)20(2)3;1-3-20-5-4-6-22(15-20)29-26-24-17-21(7-8-25(24)27-19-28-26)16-23(32)18-31-11-9-30(10-12-31)13-14-33-2;1-2-17-4-3-5-19(12-17)27-24-22-14-18(6-7-23(22)25-16-26-24)13-21(30)15-28-10-8-20(29)9-11-28/h1,4-8,17,19,21,25H,9-16,18,20H2,2H3,(H,30,31,32);1,3-6,9,14,16,18,21H,7-8,10-13,15,17H2,(H,28,29,30);1,6-10,15-16,18-20H,11-14,17H2,2-4H3,(H,28,29,30);1,5-9,16,18-20H,10-15,17H2,2-3H3,(H,28,29,30);1,4-8,15,17,19H,9-14,16,18H2,2H3,(H,27,28,29);1,3-7,12,14,16,20,29H,8-11,13,15H2,(H,25,26,27)
InChIKeyGJKDLBNPFZTASW-UHFFFAOYSA-N
XLogP19.62
TPSA414.69 Ų
H-Bond Donors7
H-Bond Acceptors38
Rotatable Bonds44
Heavy Atoms199
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002663.37
LogP ≤ 519.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)butan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)butan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one?
The IUPAC name of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)butan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one (CID 158274181) is 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)butan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one.
What is the SMILES notation for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)butan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one?
The canonical SMILES for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)butan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one is C#Cc1cccc(Nc2ncnc3ccc(CC(=O)C(C)N4CCN(C(C)C)CC4)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(CC(=O)CCN4CCN(C(C)C)CC4)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(CC(=O)CN4CCC(N5CCN(C)CC5)CC4)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(CC(=O)CN4CCC(O)CC4)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(CC(=O)CN4CCN(C(=O)C5CC5)CC4)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(CC(=O)CN4CCN(CCOC)CC4)cc23)c1.
What is the InChIKey of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)butan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one?
The InChIKey is GJKDLBNPFZTASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O.C27H27N5O2.2C27H31N5O.C26H29N5O2.C24H24N4O2/c1-3-22-5-4-6-24(17-22)32-29-27-19-23(7-8-28(27)30-21-31-29)18-26(36)20-34-11-9-25(10-12-34)35-15-13-33(2)14-16-35;1-2-19-4-3-5-22(14-19)30-26-24-16-20(6-9-25(24)28-18-29-26)15-23(33)17-31-10-12-32(13-11-31)27(34)21-7-8-21;1-5-21-7-6-8-23(15-21)30-27-24-16-22(9-10-25(24)28-18-29-27)17-26(33)20(4)32-13-11-31(12-14-32)19(2)3;1-4-21-6-5-7-23(16-21)30-27-25-18-22(8-9-26(25)28-19-29-27)17-24(33)10-11-31-12-14-32(15-13-31)20(2)3;1-3-20-5-4-6-22(15-20)29-26-24-17-21(7-8-25(24)27-19-28-26)16-23(32)18-31-11-9-30(10-12-31)13-14-33-2;1-2-17-4-3-5-19(12-17)27-24-22-14-18(6-7-23(22)25-16-26-24)13-21(30)15-28-10-8-20(29)9-11-28/h1,4-8,17,19,21,25H,9-16,18,20H2,2H3,(H,30,31,32);1,3-6,9,14,16,18,21H,7-8,10-13,15,17H2,(H,28,29,30);1,6-10,15-16,18-20H,11-14,17H2,2-4H3,(H,28,29,30);1,5-9,16,18-20H,10-15,17H2,2-3H3,(H,28,29,30);1,4-8,15,17,19H,9-14,16,18H2,2H3,(H,27,28,29);1,3-7,12,14,16,20,29H,8-11,13,15H2,(H,25,26,27).
What are the key properties of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)butan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one?
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)butan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one has a molecular weight of 2663.37 g/mol, XLogP of 19.62, 44 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)butan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one is sourced from PubChem (CID 158274181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).