2-(2-aminobenzimidazol-1-yl)-N-benzyl-10-methoxypyrimido[5,4-b][1,8]naphthyridin-4-amine

C25H20N8O — CID 58523902

IUPAC2-(2-aminobenzimidazol-1-yl)-N-benzyl-10-methoxypyrimido[5,4-b][1,8]naphthyridin-4-amine
SMILESCOc1c2cccnc2nc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12
InChIInChI=1S/C25H20N8O/c1-34-21-16-10-7-13-27-22(16)30-20-19(21)31-25(32-23(20)28-14-15-8-3-2-4-9-15)33-18-12-6-5-11-17(18)29-24(33)26/h2-13H,14H2,1H3,(H2,26,29)(H,28,31,32)
InChIKeyFZHSJHRRRCHSGY-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.11
Rot. Bonds5

About 2-(2-aminobenzimidazol-1-yl)-N-benzyl-10-methoxypyrimido[5,4-b][1,8]naphthyridin-4-amine

2-(2-aminobenzimidazol-1-yl)-N-benzyl-10-methoxypyrimido[5,4-b][1,8]naphthyridin-4-amine (PubChem CID 58523902) has the molecular formula C25H20N8O and a molecular weight of 448.49 g/mol. Its IUPAC name is 2-(2-aminobenzimidazol-1-yl)-N-benzyl-10-methoxypyrimido[5,4-b][1,8]naphthyridin-4-amine.

Molecular Properties

Compound Name2-(2-aminobenzimidazol-1-yl)-N-benzyl-10-methoxypyrimido[5,4-b][1,8]naphthyridin-4-amine
PubChem CID58523902
Molecular FormulaC25H20N8O
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Name2-(2-aminobenzimidazol-1-yl)-N-benzyl-10-methoxypyrimido[5,4-b][1,8]naphthyridin-4-amine
SMILESCOc1c2cccnc2nc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12
InChIInChI=1S/C25H20N8O/c1-34-21-16-10-7-13-27-22(16)30-20-19(21)31-25(32-23(20)28-14-15-8-3-2-4-9-15)33-18-12-6-5-11-17(18)29-24(33)26/h2-13H,14H2,1H3,(H2,26,29)(H,28,31,32)
InChIKeyFZHSJHRRRCHSGY-UHFFFAOYSA-N
XLogP4.11
TPSA116.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobenzimidazol-1-yl)-N-benzyl-10-methoxypyrimido[5,4-b][1,8]naphthyridin-4-amine?
The IUPAC name of 2-(2-aminobenzimidazol-1-yl)-N-benzyl-10-methoxypyrimido[5,4-b][1,8]naphthyridin-4-amine (CID 58523902) is 2-(2-aminobenzimidazol-1-yl)-N-benzyl-10-methoxypyrimido[5,4-b][1,8]naphthyridin-4-amine.
What is the SMILES notation for 2-(2-aminobenzimidazol-1-yl)-N-benzyl-10-methoxypyrimido[5,4-b][1,8]naphthyridin-4-amine?
The canonical SMILES for 2-(2-aminobenzimidazol-1-yl)-N-benzyl-10-methoxypyrimido[5,4-b][1,8]naphthyridin-4-amine is COc1c2cccnc2nc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12.
What is the InChIKey of 2-(2-aminobenzimidazol-1-yl)-N-benzyl-10-methoxypyrimido[5,4-b][1,8]naphthyridin-4-amine?
The InChIKey is FZHSJHRRRCHSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N8O/c1-34-21-16-10-7-13-27-22(16)30-20-19(21)31-25(32-23(20)28-14-15-8-3-2-4-9-15)33-18-12-6-5-11-17(18)29-24(33)26/h2-13H,14H2,1H3,(H2,26,29)(H,28,31,32).
What are the key properties of 2-(2-aminobenzimidazol-1-yl)-N-benzyl-10-methoxypyrimido[5,4-b][1,8]naphthyridin-4-amine?
2-(2-aminobenzimidazol-1-yl)-N-benzyl-10-methoxypyrimido[5,4-b][1,8]naphthyridin-4-amine has a molecular weight of 448.49 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobenzimidazol-1-yl)-N-benzyl-10-methoxypyrimido[5,4-b][1,8]naphthyridin-4-amine is sourced from PubChem (CID 58523902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).