3-[4-(1-aminocyclobutyl)phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine;tert-butyl N-[1-[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]methyl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)methyl]phenyl]cyclobutyl]carbamate;hydrochloride

C78H84Cl2N12O8 — CID 158936938

About 3-[4-(1-aminocyclobutyl)phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine;tert-butyl N-[1-[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]methyl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)methyl]phenyl]cyclobutyl]carbamate;hydrochloride

3-[4-(1-aminocyclobutyl)phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine;tert-butyl N-[1-[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]methyl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)methyl]phenyl]cyclobutyl]carbamate;hydrochloride (PubChem CID 158936938) has the molecular formula C78H84Cl2N12O8 and a molecular weight of 1388.51 g/mol. Its IUPAC name is 3-[4-(1-aminocyclobutyl)phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine;tert-butyl N-[1-[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]methyl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)methyl]phenyl]cyclobutyl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: 3-[4-(1-aminocyclobutyl)phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine;tert-butyl N-[1-[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]methyl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)methyl]phenyl]cyclobutyl]carbamate;hydrochloride
• PubChem CID: 158936938
• Molecular Formula: C78H84Cl2N12O8
• Molecular Weight: 1388.51 g/mol
• Exact Mass: 1386.59
• IUPAC Name: 3-[4-(1-aminocyclobutyl)phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine;tert-butyl N-[1-[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]methyl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)methyl]phenyl]cyclobutyl]carbamate;hydrochloride
• SMILES: CC(C)(C)OC(=O)NC1(c2ccc(Cc3nc(Cl)ccc3[N+](=O)[O-])cc2)CCC1.CC(C)(C)OC(=O)NC1(c2ccc(Cc3nc(NCc4ccccc4)ccc3[N+](=O)[O-])cc2)CCC1.Cl.NC1(c2ccc(-n3c(-c4ccccc4)nc4ccc(NCc5ccccc5)nc43)cc2)CCC1
• InChI: InChI=1S/C29H27N5.C28H32N4O4.C21H24ClN3O4.ClH/c30-29(18-7-19-29)23-12-14-24(15-13-23)34-27(22-10-5-2-6-11-22)32-25-16-17-26(33-28(25)34)31-20-21-8-3-1-4-9-21;1-27(2,3)36-26(33)31-28(16-7-17-28)22-12-10-20(11-13-22)18-23-24(32(34)35)14-15-25(30-23)29-19-21-8-5-4-6-9-21;1-20(2,3)29-19(26)24-21(11-4-12-21)15-7-5-14(6-8-15)13-16-17(25(27)28)9-10-18(22)23-16;/h1-6,8-17H,7,18-20,30H2,(H,31,33);4-6,8-15H,7,16-19H2,1-3H3,(H,29,30)(H,31,33);5-10H,4,11-13H2,1-3H3,(H,24,26);1H
• InChIKey: FGYDEEILGXZWLH-UHFFFAOYSA-N
• XLogP: 17.69
• TPSA: 269.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1388.51
LogP ≤ 5	17.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-aminocyclobutyl)phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine;tert-butyl N-[1-[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]methyl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)methyl]phenyl]cyclobutyl]carbamate;hydrochloride?

The IUPAC name of 3-[4-(1-aminocyclobutyl)phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine;tert-butyl N-[1-[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]methyl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)methyl]phenyl]cyclobutyl]carbamate;hydrochloride (CID 158936938) is 3-[4-(1-aminocyclobutyl)phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine;tert-butyl N-[1-[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]methyl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)methyl]phenyl]cyclobutyl]carbamate;hydrochloride.

What is the SMILES notation for 3-[4-(1-aminocyclobutyl)phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine;tert-butyl N-[1-[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]methyl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)methyl]phenyl]cyclobutyl]carbamate;hydrochloride?

The canonical SMILES for 3-[4-(1-aminocyclobutyl)phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine;tert-butyl N-[1-[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]methyl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)methyl]phenyl]cyclobutyl]carbamate;hydrochloride is CC(C)(C)OC(=O)NC1(c2ccc(Cc3nc(Cl)ccc3[N+](=O)[O-])cc2)CCC1.CC(C)(C)OC(=O)NC1(c2ccc(Cc3nc(NCc4ccccc4)ccc3[N+](=O)[O-])cc2)CCC1.Cl.NC1(c2ccc(-n3c(-c4ccccc4)nc4ccc(NCc5ccccc5)nc43)cc2)CCC1.

What is the InChIKey of 3-[4-(1-aminocyclobutyl)phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine;tert-butyl N-[1-[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]methyl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)methyl]phenyl]cyclobutyl]carbamate;hydrochloride?

The InChIKey is FGYDEEILGXZWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5.C28H32N4O4.C21H24ClN3O4.ClH/c30-29(18-7-19-29)23-12-14-24(15-13-23)34-27(22-10-5-2-6-11-22)32-25-16-17-26(33-28(25)34)31-20-21-8-3-1-4-9-21;1-27(2,3)36-26(33)31-28(16-7-17-28)22-12-10-20(11-13-22)18-23-24(32(34)35)14-15-25(30-23)29-19-21-8-5-4-6-9-21;1-20(2,3)29-19(26)24-21(11-4-12-21)15-7-5-14(6-8-15)13-16-17(25(27)28)9-10-18(22)23-16;/h1-6,8-17H,7,18-20,30H2,(H,31,33);4-6,8-15H,7,16-19H2,1-3H3,(H,29,30)(H,31,33);5-10H,4,11-13H2,1-3H3,(H,24,26);1H.

What are the key properties of 3-[4-(1-aminocyclobutyl)phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine;tert-butyl N-[1-[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]methyl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)methyl]phenyl]cyclobutyl]carbamate;hydrochloride?

3-[4-(1-aminocyclobutyl)phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine;tert-butyl N-[1-[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]methyl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)methyl]phenyl]cyclobutyl]carbamate;hydrochloride has a molecular weight of 1388.51 g/mol, XLogP of 17.69, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1-aminocyclobutyl)phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine;tert-butyl N-[1-[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]methyl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)methyl]phenyl]cyclobutyl]carbamate;hydrochloride is sourced from PubChem (CID 158936938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).