benzonitrile;6,7-dichloro-N-(5-methyl-2-bicyclo[3.1.0]hexanyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,4-dihydroquinazolin-2-amine;propane

C33H46Cl2N6 — CID 143031864

About benzonitrile;6,7-dichloro-N-(5-methyl-2-bicyclo[3.1.0]hexanyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,4-dihydroquinazolin-2-amine;propane

benzonitrile;6,7-dichloro-N-(5-methyl-2-bicyclo[3.1.0]hexanyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,4-dihydroquinazolin-2-amine;propane (PubChem CID 143031864) has the molecular formula C33H46Cl2N6 and a molecular weight of 597.68 g/mol. Its IUPAC name is benzonitrile;6,7-dichloro-N-(5-methyl-2-bicyclo[3.1.0]hexanyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,4-dihydroquinazolin-2-amine;propane.

Molecular Properties

• Compound Name: benzonitrile;6,7-dichloro-N-(5-methyl-2-bicyclo[3.1.0]hexanyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,4-dihydroquinazolin-2-amine;propane
• PubChem CID: 143031864
• Molecular Formula: C33H46Cl2N6
• Molecular Weight: 597.68 g/mol
• Exact Mass: 596.32
• IUPAC Name: benzonitrile;6,7-dichloro-N-(5-methyl-2-bicyclo[3.1.0]hexanyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,4-dihydroquinazolin-2-amine;propane
• SMILES: CCC.CN1CCN(CCCN(C2=NCc3cc(Cl)c(Cl)cc3N2)C2CCC3(C)CC23)CC1.N#Cc1ccccc1
• InChI: InChI=1S/C23H33Cl2N5.C7H5N.C3H8/c1-23-5-4-21(17(23)14-23)30(7-3-6-29-10-8-28(2)9-11-29)22-26-15-16-12-18(24)19(25)13-20(16)27-22;8-6-7-4-2-1-3-5-7;1-3-2/h12-13,17,21H,3-11,14-15H2,1-2H3,(H,26,27);1-5H;3H2,1-2H3
• InChIKey: LVTKRXMOTXNJHH-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 57.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.68
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzonitrile;6,7-dichloro-N-(5-methyl-2-bicyclo[3.1.0]hexanyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,4-dihydroquinazolin-2-amine;propane?

The IUPAC name of benzonitrile;6,7-dichloro-N-(5-methyl-2-bicyclo[3.1.0]hexanyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,4-dihydroquinazolin-2-amine;propane (CID 143031864) is benzonitrile;6,7-dichloro-N-(5-methyl-2-bicyclo[3.1.0]hexanyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,4-dihydroquinazolin-2-amine;propane.

What is the SMILES notation for benzonitrile;6,7-dichloro-N-(5-methyl-2-bicyclo[3.1.0]hexanyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,4-dihydroquinazolin-2-amine;propane?

The canonical SMILES for benzonitrile;6,7-dichloro-N-(5-methyl-2-bicyclo[3.1.0]hexanyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,4-dihydroquinazolin-2-amine;propane is CCC.CN1CCN(CCCN(C2=NCc3cc(Cl)c(Cl)cc3N2)C2CCC3(C)CC23)CC1.N#Cc1ccccc1.

What is the InChIKey of benzonitrile;6,7-dichloro-N-(5-methyl-2-bicyclo[3.1.0]hexanyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,4-dihydroquinazolin-2-amine;propane?

The InChIKey is LVTKRXMOTXNJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33Cl2N5.C7H5N.C3H8/c1-23-5-4-21(17(23)14-23)30(7-3-6-29-10-8-28(2)9-11-29)22-26-15-16-12-18(24)19(25)13-20(16)27-22;8-6-7-4-2-1-3-5-7;1-3-2/h12-13,17,21H,3-11,14-15H2,1-2H3,(H,26,27);1-5H;3H2,1-2H3.

What are the key properties of benzonitrile;6,7-dichloro-N-(5-methyl-2-bicyclo[3.1.0]hexanyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,4-dihydroquinazolin-2-amine;propane?

benzonitrile;6,7-dichloro-N-(5-methyl-2-bicyclo[3.1.0]hexanyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,4-dihydroquinazolin-2-amine;propane has a molecular weight of 597.68 g/mol, XLogP of 7.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzonitrile;6,7-dichloro-N-(5-methyl-2-bicyclo[3.1.0]hexanyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,4-dihydroquinazolin-2-amine;propane is sourced from PubChem (CID 143031864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).