5-[[5-(azetidin-1-yl)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5-[[5-(3-chloropropylamino)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-amine

C58H60ClN21O3 — CID 158063001

About 5-[[5-(azetidin-1-yl)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5-[[5-(3-chloropropylamino)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-amine

5-[[5-(azetidin-1-yl)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5-[[5-(3-chloropropylamino)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-amine (PubChem CID 158063001) has the molecular formula C58H60ClN21O3 and a molecular weight of 1134.71 g/mol. Its IUPAC name is 5-[[5-(azetidin-1-yl)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5-[[5-(3-chloropropylamino)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 5-[[5-(azetidin-1-yl)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5-[[5-(3-chloropropylamino)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-amine
• PubChem CID: 158063001
• Molecular Formula: C58H60ClN21O3
• Molecular Weight: 1134.71 g/mol
• Exact Mass: 1133.49
• IUPAC Name: 5-[[5-(azetidin-1-yl)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5-[[5-(3-chloropropylamino)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-amine
• SMILES: [C-]#[N+]c1nc(Cc2cc(Nc3cccc(-c4nnn(C)n4)c3OC)c3c(n2)CC(C)=N3)ccc1NCCCCl.[C-]#[N+]c1nc(Cc2cc(Nc3cccc(-c4nnn(C)n4)c3OC)c3nc(C)n(C4CCCCO4)c3n2)ccc1N1CCC1
• InChI: InChI=1S/C31H33N11O2.C27H27ClN10O/c1-19-33-27-24(36-23-10-7-9-22(28(23)43-4)29-37-39-40(3)38-29)18-21(35-31(27)42(19)26-11-5-6-16-44-26)17-20-12-13-25(30(32-2)34-20)41-14-8-15-41;1-16-13-22-24(31-16)23(34-20-8-5-7-19(25(20)39-4)26-35-37-38(3)36-26)15-18(32-22)14-17-9-10-21(27(29-2)33-17)30-12-6-11-28/h7,9-10,12-13,18,26H,5-6,8,11,14-17H2,1,3-4H3,(H,35,36);5,7-10,15,30H,6,11-14H2,1,3-4H3,(H,32,34)
• InChIKey: FKWKWPZPYTWWQO-UHFFFAOYSA-N
• XLogP: 10.38
• TPSA: 244.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.71
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(azetidin-1-yl)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5-[[5-(3-chloropropylamino)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-amine?

The IUPAC name of 5-[[5-(azetidin-1-yl)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5-[[5-(3-chloropropylamino)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-amine (CID 158063001) is 5-[[5-(azetidin-1-yl)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5-[[5-(3-chloropropylamino)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-amine.

What is the SMILES notation for 5-[[5-(azetidin-1-yl)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5-[[5-(3-chloropropylamino)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-amine?

The canonical SMILES for 5-[[5-(azetidin-1-yl)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5-[[5-(3-chloropropylamino)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-amine is [C-]#[N+]c1nc(Cc2cc(Nc3cccc(-c4nnn(C)n4)c3OC)c3c(n2)CC(C)=N3)ccc1NCCCCl.[C-]#[N+]c1nc(Cc2cc(Nc3cccc(-c4nnn(C)n4)c3OC)c3nc(C)n(C4CCCCO4)c3n2)ccc1N1CCC1.

What is the InChIKey of 5-[[5-(azetidin-1-yl)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5-[[5-(3-chloropropylamino)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-amine?

The InChIKey is FKWKWPZPYTWWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N11O2.C27H27ClN10O/c1-19-33-27-24(36-23-10-7-9-22(28(23)43-4)29-37-39-40(3)38-29)18-21(35-31(27)42(19)26-11-5-6-16-44-26)17-20-12-13-25(30(32-2)34-20)41-14-8-15-41;1-16-13-22-24(31-16)23(34-20-8-5-7-19(25(20)39-4)26-35-37-38(3)36-26)15-18(32-22)14-17-9-10-21(27(29-2)33-17)30-12-6-11-28/h7,9-10,12-13,18,26H,5-6,8,11,14-17H2,1,3-4H3,(H,35,36);5,7-10,15,30H,6,11-14H2,1,3-4H3,(H,32,34).

What are the key properties of 5-[[5-(azetidin-1-yl)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5-[[5-(3-chloropropylamino)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-amine?

5-[[5-(azetidin-1-yl)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5-[[5-(3-chloropropylamino)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-amine has a molecular weight of 1134.71 g/mol, XLogP of 10.38, 18 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(azetidin-1-yl)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5-[[5-(3-chloropropylamino)-6-isocyano-2-pyridinyl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-amine is sourced from PubChem (CID 158063001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).