[(1R,5S,6R)-1-iodo-5-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone

C24H25IN4O2 — CID 170208120

About [(1R,5S,6R)-1-iodo-5-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone

[(1R,5S,6R)-1-iodo-5-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 170208120) has the molecular formula C24H25IN4O2 and a molecular weight of 528.39 g/mol. Its IUPAC name is [(1R,5S,6R)-1-iodo-5-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: [(1R,5S,6R)-1-iodo-5-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 170208120
• Molecular Formula: C24H25IN4O2
• Molecular Weight: 528.39 g/mol
• Exact Mass: 528.10
• IUPAC Name: [(1R,5S,6R)-1-iodo-5-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: Cc1oc2ncnc(NC3(C)CC3)c2c1C(=O)N1C[C@@]2(I)[C@H](c3ccccc3)[C@@]2(C)C1
• InChI: InChI=1S/C24H25IN4O2/c1-14-16(17-19(28-22(2)9-10-22)26-13-27-20(17)31-14)21(30)29-11-23(3)18(24(23,25)12-29)15-7-5-4-6-8-15/h4-8,13,18H,9-12H2,1-3H3,(H,26,27,28)/t18-,23-,24-/m1/s1
• InChIKey: WREMYTMNRRFFKB-DQMJNTIXSA-N
• XLogP: 4.93
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.39
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6R)-1-iodo-5-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone?

The IUPAC name of [(1R,5S,6R)-1-iodo-5-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone (CID 170208120) is [(1R,5S,6R)-1-iodo-5-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone.

What is the SMILES notation for [(1R,5S,6R)-1-iodo-5-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone?

The canonical SMILES for [(1R,5S,6R)-1-iodo-5-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone is Cc1oc2ncnc(NC3(C)CC3)c2c1C(=O)N1C[C@@]2(I)[C@H](c3ccccc3)[C@@]2(C)C1.

What is the InChIKey of [(1R,5S,6R)-1-iodo-5-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone?

The InChIKey is WREMYTMNRRFFKB-DQMJNTIXSA-N. The full InChI is InChI=1S/C24H25IN4O2/c1-14-16(17-19(28-22(2)9-10-22)26-13-27-20(17)31-14)21(30)29-11-23(3)18(24(23,25)12-29)15-7-5-4-6-8-15/h4-8,13,18H,9-12H2,1-3H3,(H,26,27,28)/t18-,23-,24-/m1/s1.

What are the key properties of [(1R,5S,6R)-1-iodo-5-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone?

[(1R,5S,6R)-1-iodo-5-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 528.39 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5S,6R)-1-iodo-5-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 170208120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).