tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;2-N-[4-(1-methylcyclobutyl)phenyl]-6-phenylpyridine-2,3-diamine

C48H51N7O4 — CID 157491460

About tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;2-N-[4-(1-methylcyclobutyl)phenyl]-6-phenylpyridine-2,3-diamine

tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;2-N-[4-(1-methylcyclobutyl)phenyl]-6-phenylpyridine-2,3-diamine (PubChem CID 157491460) has the molecular formula C48H51N7O4 and a molecular weight of 789.98 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;2-N-[4-(1-methylcyclobutyl)phenyl]-6-phenylpyridine-2,3-diamine.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;2-N-[4-(1-methylcyclobutyl)phenyl]-6-phenylpyridine-2,3-diamine
• PubChem CID: 157491460
• Molecular Formula: C48H51N7O4
• Molecular Weight: 789.98 g/mol
• Exact Mass: 789.40
• IUPAC Name: tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;2-N-[4-(1-methylcyclobutyl)phenyl]-6-phenylpyridine-2,3-diamine
• SMILES: CC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(-c4ccccc4)ccc3[N+](=O)[O-])cc2)CCC1.CC1(c2ccc(Nc3nc(-c4ccccc4)ccc3N)cc2)CCC1
• InChI: InChI=1S/C26H28N4O4.C22H23N3/c1-25(2,3)34-24(31)29-26(16-7-17-26)19-10-12-20(13-11-19)27-23-22(30(32)33)15-14-21(28-23)18-8-5-4-6-9-18;1-22(14-5-15-22)17-8-10-18(11-9-17)24-21-19(23)12-13-20(25-21)16-6-3-2-4-7-16/h4-6,8-15H,7,16-17H2,1-3H3,(H,27,28)(H,29,31);2-4,6-13H,5,14-15,23H2,1H3,(H,24,25)
• InChIKey: BXIBPBCPCKNMIR-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 157.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.98
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;2-N-[4-(1-methylcyclobutyl)phenyl]-6-phenylpyridine-2,3-diamine?

The IUPAC name of tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;2-N-[4-(1-methylcyclobutyl)phenyl]-6-phenylpyridine-2,3-diamine (CID 157491460) is tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;2-N-[4-(1-methylcyclobutyl)phenyl]-6-phenylpyridine-2,3-diamine.

What is the SMILES notation for tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;2-N-[4-(1-methylcyclobutyl)phenyl]-6-phenylpyridine-2,3-diamine?

The canonical SMILES for tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;2-N-[4-(1-methylcyclobutyl)phenyl]-6-phenylpyridine-2,3-diamine is CC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(-c4ccccc4)ccc3[N+](=O)[O-])cc2)CCC1.CC1(c2ccc(Nc3nc(-c4ccccc4)ccc3N)cc2)CCC1.

What is the InChIKey of tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;2-N-[4-(1-methylcyclobutyl)phenyl]-6-phenylpyridine-2,3-diamine?

The InChIKey is BXIBPBCPCKNMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4.C22H23N3/c1-25(2,3)34-24(31)29-26(16-7-17-26)19-10-12-20(13-11-19)27-23-22(30(32)33)15-14-21(28-23)18-8-5-4-6-9-18;1-22(14-5-15-22)17-8-10-18(11-9-17)24-21-19(23)12-13-20(25-21)16-6-3-2-4-7-16/h4-6,8-15H,7,16-17H2,1-3H3,(H,27,28)(H,29,31);2-4,6-13H,5,14-15,23H2,1H3,(H,24,25).

What are the key properties of tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;2-N-[4-(1-methylcyclobutyl)phenyl]-6-phenylpyridine-2,3-diamine?

tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;2-N-[4-(1-methylcyclobutyl)phenyl]-6-phenylpyridine-2,3-diamine has a molecular weight of 789.98 g/mol, XLogP of 11.82, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;2-N-[4-(1-methylcyclobutyl)phenyl]-6-phenylpyridine-2,3-diamine is sourced from PubChem (CID 157491460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).