6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-17-(5-methyl-2-pyridinyl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one

C30H29N9O — CID 67606941

About 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-17-(5-methyl-2-pyridinyl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one

6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-17-(5-methyl-2-pyridinyl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one (PubChem CID 67606941) has the molecular formula C30H29N9O and a molecular weight of 531.62 g/mol. Its IUPAC name is 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-17-(5-methyl-2-pyridinyl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one.

Molecular Properties

• Compound Name: 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-17-(5-methyl-2-pyridinyl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one
• PubChem CID: 67606941
• Molecular Formula: C30H29N9O
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.25
• IUPAC Name: 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-17-(5-methyl-2-pyridinyl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one
• SMILES: Cc1ccc(-n2c3ccccc3c3nc4nc(Nc5ccc(N6CCN(C)CC6)c(C)c5)ncc4c(=O)n32)nc1
• InChI: InChI=1S/C30H29N9O/c1-19-8-11-26(31-17-19)38-25-7-5-4-6-22(25)28-34-27-23(29(40)39(28)38)18-32-30(35-27)33-21-9-10-24(20(2)16-21)37-14-12-36(3)13-15-37/h4-11,16-18H,12-15H2,1-3H3,(H,32,33,35)
• InChIKey: OPZIQZWJGSEARS-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 96.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-17-(5-methyl-2-pyridinyl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one?

The IUPAC name of 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-17-(5-methyl-2-pyridinyl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one (CID 67606941) is 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-17-(5-methyl-2-pyridinyl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one.

What is the SMILES notation for 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-17-(5-methyl-2-pyridinyl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one?

The canonical SMILES for 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-17-(5-methyl-2-pyridinyl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one is Cc1ccc(-n2c3ccccc3c3nc4nc(Nc5ccc(N6CCN(C)CC6)c(C)c5)ncc4c(=O)n32)nc1.

What is the InChIKey of 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-17-(5-methyl-2-pyridinyl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one?

The InChIKey is OPZIQZWJGSEARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N9O/c1-19-8-11-26(31-17-19)38-25-7-5-4-6-22(25)28-34-27-23(29(40)39(28)38)18-32-30(35-27)33-21-9-10-24(20(2)16-21)37-14-12-36(3)13-15-37/h4-11,16-18H,12-15H2,1-3H3,(H,32,33,35).

What are the key properties of 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-17-(5-methyl-2-pyridinyl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one?

6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-17-(5-methyl-2-pyridinyl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one has a molecular weight of 531.62 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-17-(5-methyl-2-pyridinyl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one is sourced from PubChem (CID 67606941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).