1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-(6-chloro-7-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one

C91H78Cl4N20O4S3 — CID 159686041

About 1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-(6-chloro-7-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-(6-chloro-7-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 159686041) has the molecular formula C91H78Cl4N20O4S3 and a molecular weight of 1753.77 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-(6-chloro-7-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-(6-chloro-7-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 159686041
• Molecular Formula: C91H78Cl4N20O4S3
• Molecular Weight: 1753.77 g/mol
• Exact Mass: 1750.44
• IUPAC Name: 1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-(6-chloro-7-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4-c4cn[nH]c4)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4-c4cncs4)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4-c4nccs4)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4cccs4)c(Cl)cc23)CC1
• InChI: InChI=1S/C24H21ClN6O.2C24H20ClN5OS.C19H17ClN4OS/c1-2-23(32)30-7-9-31(10-8-30)24-20-11-21(25)19(12-22(20)26-15-27-24)18-6-4-3-5-17(18)16-13-28-29-14-16;1-2-22(31)29-8-10-30(11-9-29)23-19-13-20(25)18(14-21(19)27-15-28-23)16-5-3-4-6-17(16)24-26-7-12-32-24;1-2-23(31)29-7-9-30(10-8-29)24-19-11-20(25)18(12-21(19)27-14-28-24)16-5-3-4-6-17(16)22-13-26-15-32-22;1-2-18(25)23-5-7-24(8-6-23)19-14-10-15(20)13(17-4-3-9-26-17)11-16(14)21-12-22-19/h2-6,11-15H,1,7-10H2,(H,28,29);2-7,12-15H,1,8-11H2;2-6,11-15H,1,7-10H2;2-4,9-12H,1,5-8H2
• InChIKey: MVUTUAVMYBPWEP-UHFFFAOYSA-N
• XLogP: 17.84
• TPSA: 251.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1753.77
LogP ≤ 5	17.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-(6-chloro-7-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-(6-chloro-7-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one (CID 159686041) is 1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-(6-chloro-7-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-(6-chloro-7-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-(6-chloro-7-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4-c4cn[nH]c4)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4-c4cncs4)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4-c4nccs4)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4cccs4)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-(6-chloro-7-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is MVUTUAVMYBPWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O.2C24H20ClN5OS.C19H17ClN4OS/c1-2-23(32)30-7-9-31(10-8-30)24-20-11-21(25)19(12-22(20)26-15-27-24)18-6-4-3-5-17(18)16-13-28-29-14-16;1-2-22(31)29-8-10-30(11-9-29)23-19-13-20(25)18(14-21(19)27-15-28-23)16-5-3-4-6-17(16)24-26-7-12-32-24;1-2-23(31)29-7-9-30(10-8-29)24-19-11-20(25)18(12-21(19)27-14-28-24)16-5-3-4-6-17(16)22-13-26-15-32-22;1-2-18(25)23-5-7-24(8-6-23)19-14-10-15(20)13(17-4-3-9-26-17)11-16(14)21-12-22-19/h2-6,11-15H,1,7-10H2,(H,28,29);2-7,12-15H,1,8-11H2;2-6,11-15H,1,7-10H2;2-4,9-12H,1,5-8H2.

What are the key properties of 1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-(6-chloro-7-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-(6-chloro-7-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1753.77 g/mol, XLogP of 17.84, 15 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(1,3-thiazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-(6-chloro-7-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159686041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).