N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine;N-[4-(2-piperidin-1-ylethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine

C52H50ClN15O — CID 91415913

About N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine;N-[4-(2-piperidin-1-ylethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine

N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine;N-[4-(2-piperidin-1-ylethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine (PubChem CID 91415913) has the molecular formula C52H50ClN15O and a molecular weight of 936.53 g/mol. Its IUPAC name is N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine;N-[4-(2-piperidin-1-ylethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine.

Molecular Properties

• Compound Name: N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine;N-[4-(2-piperidin-1-ylethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
• PubChem CID: 91415913
• Molecular Formula: C52H50ClN15O
• Molecular Weight: 936.53 g/mol
• Exact Mass: 935.40
• IUPAC Name: N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine;N-[4-(2-piperidin-1-ylethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
• SMILES: CN1CCN(c2ccc(Nc3nc4c(-c5ncn[nH]5)cccc4c4cnccc34)c(Cl)c2)CC1.c1cc(-c2ncn[nH]2)c2nc(Nc3ccc(OCCN4CCCCC4)cc3)c3ccncc3c2c1
• InChI: InChI=1S/C27H27N7O.C25H23ClN8/c1-2-13-34(14-3-1)15-16-35-20-9-7-19(8-10-20)31-27-22-11-12-28-17-24(22)21-5-4-6-23(25(21)32-27)26-29-18-30-33-26;1-33-9-11-34(12-10-33)16-5-6-22(21(26)13-16)30-25-18-7-8-27-14-20(18)17-3-2-4-19(23(17)31-25)24-28-15-29-32-24/h4-12,17-18H,1-3,13-16H2,(H,31,32)(H,29,30,33);2-8,13-15H,9-12H2,1H3,(H,30,31)(H,28,29,32)
• InChIKey: OTIYCFNBZZVESN-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 177.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.53
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine;N-[4-(2-piperidin-1-ylethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?

The IUPAC name of N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine;N-[4-(2-piperidin-1-ylethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine (CID 91415913) is N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine;N-[4-(2-piperidin-1-ylethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine.

What is the SMILES notation for N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine;N-[4-(2-piperidin-1-ylethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?

The canonical SMILES for N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine;N-[4-(2-piperidin-1-ylethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine is CN1CCN(c2ccc(Nc3nc4c(-c5ncn[nH]5)cccc4c4cnccc34)c(Cl)c2)CC1.c1cc(-c2ncn[nH]2)c2nc(Nc3ccc(OCCN4CCCCC4)cc3)c3ccncc3c2c1.

What is the InChIKey of N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine;N-[4-(2-piperidin-1-ylethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?

The InChIKey is OTIYCFNBZZVESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O.C25H23ClN8/c1-2-13-34(14-3-1)15-16-35-20-9-7-19(8-10-20)31-27-22-11-12-28-17-24(22)21-5-4-6-23(25(21)32-27)26-29-18-30-33-26;1-33-9-11-34(12-10-33)16-5-6-22(21(26)13-16)30-25-18-7-8-27-14-20(18)17-3-2-4-19(23(17)31-25)24-28-15-29-32-24/h4-12,17-18H,1-3,13-16H2,(H,31,32)(H,29,30,33);2-8,13-15H,9-12H2,1H3,(H,30,31)(H,28,29,32).

What are the key properties of N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine;N-[4-(2-piperidin-1-ylethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?

N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine;N-[4-(2-piperidin-1-ylethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine has a molecular weight of 936.53 g/mol, XLogP of 9.89, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine;N-[4-(2-piperidin-1-ylethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine is sourced from PubChem (CID 91415913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).