2,3-bis(2,4-dichlorophenoxy)-N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinazolin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]butanediamide

C45H46Cl4N10O5 — CID 87952872

About 2,3-bis(2,4-dichlorophenoxy)-N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinazolin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]butanediamide

2,3-bis(2,4-dichlorophenoxy)-N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinazolin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]butanediamide (PubChem CID 87952872) has the molecular formula C45H46Cl4N10O5 and a molecular weight of 948.74 g/mol. Its IUPAC name is 2,3-bis(2,4-dichlorophenoxy)-N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinazolin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]butanediamide.

Molecular Properties

• Compound Name: 2,3-bis(2,4-dichlorophenoxy)-N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinazolin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]butanediamide
• PubChem CID: 87952872
• Molecular Formula: C45H46Cl4N10O5
• Molecular Weight: 948.74 g/mol
• Exact Mass: 946.24
• IUPAC Name: 2,3-bis(2,4-dichlorophenoxy)-N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinazolin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]butanediamide
• SMILES: Cc1nc(N2CCN(C)CC2)nc2ccc(NC(=O)C(Oc3ccc(Cl)cc3Cl)C(Oc3ccc(Cl)cc3Cl)C(=O)Nc3ccc4nc(N5CCN(CCO)CC5)nc(C)c4c3)cc12
• InChI: InChI=1S/C45H46Cl4N10O5/c1-26-32-24-30(6-8-36(32)54-44(50-26)58-16-12-56(3)13-17-58)52-42(61)40(63-38-10-4-28(46)22-34(38)48)41(64-39-11-5-29(47)23-35(39)49)43(62)53-31-7-9-37-33(25-31)27(2)51-45(55-37)59-18-14-57(15-19-59)20-21-60/h4-11,22-25,40-41,60H,12-21H2,1-3H3,(H,52,61)(H,53,62)
• InChIKey: CSZXOBDQWZAWEX-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 161.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.74
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2,4-dichlorophenoxy)-N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinazolin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]butanediamide?

The IUPAC name of 2,3-bis(2,4-dichlorophenoxy)-N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinazolin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]butanediamide (CID 87952872) is 2,3-bis(2,4-dichlorophenoxy)-N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinazolin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]butanediamide.

What is the SMILES notation for 2,3-bis(2,4-dichlorophenoxy)-N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinazolin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]butanediamide?

The canonical SMILES for 2,3-bis(2,4-dichlorophenoxy)-N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinazolin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]butanediamide is Cc1nc(N2CCN(C)CC2)nc2ccc(NC(=O)C(Oc3ccc(Cl)cc3Cl)C(Oc3ccc(Cl)cc3Cl)C(=O)Nc3ccc4nc(N5CCN(CCO)CC5)nc(C)c4c3)cc12.

What is the InChIKey of 2,3-bis(2,4-dichlorophenoxy)-N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinazolin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]butanediamide?

The InChIKey is CSZXOBDQWZAWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46Cl4N10O5/c1-26-32-24-30(6-8-36(32)54-44(50-26)58-16-12-56(3)13-17-58)52-42(61)40(63-38-10-4-28(46)22-34(38)48)41(64-39-11-5-29(47)23-35(39)49)43(62)53-31-7-9-37-33(25-31)27(2)51-45(55-37)59-18-14-57(15-19-59)20-21-60/h4-11,22-25,40-41,60H,12-21H2,1-3H3,(H,52,61)(H,53,62).

What are the key properties of 2,3-bis(2,4-dichlorophenoxy)-N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinazolin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]butanediamide?

2,3-bis(2,4-dichlorophenoxy)-N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinazolin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]butanediamide has a molecular weight of 948.74 g/mol, XLogP of 7.14, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis(2,4-dichlorophenoxy)-N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinazolin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]butanediamide is sourced from PubChem (CID 87952872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).