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

C28H26N10O — CID 46893374

About 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-17-pyrimidin-2-yl-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-pyrimidin-2-yl-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 46893374) has the molecular formula C28H26N10O and a molecular weight of 518.59 g/mol. Its IUPAC name is 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-17-pyrimidin-2-yl-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-pyrimidin-2-yl-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: 46893374
• Molecular Formula: C28H26N10O
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.23
• IUPAC Name: 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-17-pyrimidin-2-yl-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: Cc1cc(Nc2ncc3c(=O)n4c(nc3n2)c2ccccc2n4-c2ncccn2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C28H26N10O/c1-18-16-19(8-9-22(18)36-14-12-35(2)13-15-36)32-27-31-17-21-24(34-27)33-25-20-6-3-4-7-23(20)37(38(25)26(21)39)28-29-10-5-11-30-28/h3-11,16-17H,12-15H2,1-2H3,(H,31,32,34)
• InChIKey: JTQFXCLPVGVWSN-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 109.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-pyrimidin-2-yl-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-pyrimidin-2-yl-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 46893374) is 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-17-pyrimidin-2-yl-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-pyrimidin-2-yl-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-pyrimidin-2-yl-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 Cc1cc(Nc2ncc3c(=O)n4c(nc3n2)c2ccccc2n4-c2ncccn2)ccc1N1CCN(C)CC1.

What is the InChIKey of 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-17-pyrimidin-2-yl-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 JTQFXCLPVGVWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N10O/c1-18-16-19(8-9-22(18)36-14-12-35(2)13-15-36)32-27-31-17-21-24(34-27)33-25-20-6-3-4-7-23(20)37(38(25)26(21)39)28-29-10-5-11-30-28/h3-11,16-17H,12-15H2,1-2H3,(H,31,32,34).

What are the key properties of 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-17-pyrimidin-2-yl-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-pyrimidin-2-yl-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 518.59 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-17-pyrimidin-2-yl-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 46893374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).