6-chloro-8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purine;6-chloropyrimidine-4,5-diamine;4-(4-methylpiperazin-1-yl)benzoic acid;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C61H68Cl2N18O4 — CID 159314205

About 6-chloro-8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purine;6-chloropyrimidine-4,5-diamine;4-(4-methylpiperazin-1-yl)benzoic acid;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

6-chloro-8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purine;6-chloropyrimidine-4,5-diamine;4-(4-methylpiperazin-1-yl)benzoic acid;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 159314205) has the molecular formula C61H68Cl2N18O4 and a molecular weight of 1188.24 g/mol. Its IUPAC name is 6-chloro-8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purine;6-chloropyrimidine-4,5-diamine;4-(4-methylpiperazin-1-yl)benzoic acid;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 6-chloro-8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purine;6-chloropyrimidine-4,5-diamine;4-(4-methylpiperazin-1-yl)benzoic acid;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 159314205
• Molecular Formula: C61H68Cl2N18O4
• Molecular Weight: 1188.24 g/mol
• Exact Mass: 1186.50
• IUPAC Name: 6-chloro-8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purine;6-chloropyrimidine-4,5-diamine;4-(4-methylpiperazin-1-yl)benzoic acid;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: CN1CCN(c2ccc(-c3nc4ncnc(Cl)c4[nH]3)cc2)CC1.CN1CCN(c2ccc(C(=O)O)cc2)CC1.CN1CCN(c2ccc(C3=Nc4c(ncnc4-c4ccc(OC5CCOCC5)c(C#N)c4)C3)cc2)CC1.Nc1ncnc(Cl)c1N
• InChI: InChI=1S/C29H30N6O2.C16H17ClN6.C12H16N2O2.C4H5ClN4/c1-34-10-12-35(13-11-34)23-5-2-20(3-6-23)25-17-26-29(33-25)28(32-19-31-26)21-4-7-27(22(16-21)18-30)37-24-8-14-36-15-9-24;1-22-6-8-23(9-7-22)12-4-2-11(3-5-12)15-20-13-14(17)18-10-19-16(13)21-15;1-13-6-8-14(9-7-13)11-4-2-10(3-5-11)12(15)16;5-3-2(6)4(7)9-1-8-3/h2-7,16,19,24H,8-15,17H2,1H3;2-5,10H,6-9H2,1H3,(H,18,19,20,21);2-5H,6-9H2,1H3,(H,15,16);1H,6H2,(H2,7,8,9)
• InChIKey: LCXWYSJXUJUOCM-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 269.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.24
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purine;6-chloropyrimidine-4,5-diamine;4-(4-methylpiperazin-1-yl)benzoic acid;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 6-chloro-8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purine;6-chloropyrimidine-4,5-diamine;4-(4-methylpiperazin-1-yl)benzoic acid;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 159314205) is 6-chloro-8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purine;6-chloropyrimidine-4,5-diamine;4-(4-methylpiperazin-1-yl)benzoic acid;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 6-chloro-8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purine;6-chloropyrimidine-4,5-diamine;4-(4-methylpiperazin-1-yl)benzoic acid;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 6-chloro-8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purine;6-chloropyrimidine-4,5-diamine;4-(4-methylpiperazin-1-yl)benzoic acid;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CN1CCN(c2ccc(-c3nc4ncnc(Cl)c4[nH]3)cc2)CC1.CN1CCN(c2ccc(C(=O)O)cc2)CC1.CN1CCN(c2ccc(C3=Nc4c(ncnc4-c4ccc(OC5CCOCC5)c(C#N)c4)C3)cc2)CC1.Nc1ncnc(Cl)c1N.

What is the InChIKey of 6-chloro-8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purine;6-chloropyrimidine-4,5-diamine;4-(4-methylpiperazin-1-yl)benzoic acid;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is LCXWYSJXUJUOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2.C16H17ClN6.C12H16N2O2.C4H5ClN4/c1-34-10-12-35(13-11-34)23-5-2-20(3-6-23)25-17-26-29(33-25)28(32-19-31-26)21-4-7-27(22(16-21)18-30)37-24-8-14-36-15-9-24;1-22-6-8-23(9-7-22)12-4-2-11(3-5-12)15-20-13-14(17)18-10-19-16(13)21-15;1-13-6-8-14(9-7-13)11-4-2-10(3-5-11)12(15)16;5-3-2(6)4(7)9-1-8-3/h2-7,16,19,24H,8-15,17H2,1H3;2-5,10H,6-9H2,1H3,(H,18,19,20,21);2-5H,6-9H2,1H3,(H,15,16);1H,6H2,(H2,7,8,9).

What are the key properties of 6-chloro-8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purine;6-chloropyrimidine-4,5-diamine;4-(4-methylpiperazin-1-yl)benzoic acid;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

6-chloro-8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purine;6-chloropyrimidine-4,5-diamine;4-(4-methylpiperazin-1-yl)benzoic acid;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1188.24 g/mol, XLogP of 7.86, 9 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purine;6-chloropyrimidine-4,5-diamine;4-(4-methylpiperazin-1-yl)benzoic acid;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 159314205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).