3-methyl-2-[3-[5-[4-[4-[2-[2-[3-methyl-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-pyrimidin-2-ylbutanamide

C46H50N12O2 — CID 69077592

About 3-methyl-2-[3-[5-[4-[4-[2-[2-[3-methyl-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-pyrimidin-2-ylbutanamide

3-methyl-2-[3-[5-[4-[4-[2-[2-[3-methyl-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-pyrimidin-2-ylbutanamide (PubChem CID 69077592) has the molecular formula C46H50N12O2 and a molecular weight of 802.99 g/mol. Its IUPAC name is 3-methyl-2-[3-[5-[4-[4-[2-[2-[3-methyl-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-pyrimidin-2-ylbutanamide.

Molecular Properties

• Compound Name: 3-methyl-2-[3-[5-[4-[4-[2-[2-[3-methyl-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-pyrimidin-2-ylbutanamide
• PubChem CID: 69077592
• Molecular Formula: C46H50N12O2
• Molecular Weight: 802.99 g/mol
• Exact Mass: 802.42
• IUPAC Name: 3-methyl-2-[3-[5-[4-[4-[2-[2-[3-methyl-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-pyrimidin-2-ylbutanamide
• SMILES: CC(C)C(C(=O)Nc1ncccn1)N1C(c2ncc(-c3ccc(-c4ccc(-c5cnc(C6CC7CC7N6C(C(=O)Nc6ncccn6)C(C)C)[nH]5)cc4)cc3)[nH]2)CC2CC21
• InChI: InChI=1S/C46H50N12O2/c1-25(2)39(43(59)55-45-47-15-5-16-48-45)57-35-19-31(35)21-37(57)41-51-23-33(53-41)29-11-7-27(8-12-29)28-9-13-30(14-10-28)34-24-52-42(54-34)38-22-32-20-36(32)58(38)40(26(3)4)44(60)56-46-49-17-6-18-50-46/h5-18,23-26,31-32,35-40H,19-22H2,1-4H3,(H,51,53)(H,52,54)(H,47,48,55,59)(H,49,50,56,60)
• InChIKey: RYAVGHNFSAZILN-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 173.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.99
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-[5-[4-[4-[2-[2-[3-methyl-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-pyrimidin-2-ylbutanamide?

The IUPAC name of 3-methyl-2-[3-[5-[4-[4-[2-[2-[3-methyl-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-pyrimidin-2-ylbutanamide (CID 69077592) is 3-methyl-2-[3-[5-[4-[4-[2-[2-[3-methyl-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-pyrimidin-2-ylbutanamide.

What is the SMILES notation for 3-methyl-2-[3-[5-[4-[4-[2-[2-[3-methyl-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-pyrimidin-2-ylbutanamide?

The canonical SMILES for 3-methyl-2-[3-[5-[4-[4-[2-[2-[3-methyl-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-pyrimidin-2-ylbutanamide is CC(C)C(C(=O)Nc1ncccn1)N1C(c2ncc(-c3ccc(-c4ccc(-c5cnc(C6CC7CC7N6C(C(=O)Nc6ncccn6)C(C)C)[nH]5)cc4)cc3)[nH]2)CC2CC21.

What is the InChIKey of 3-methyl-2-[3-[5-[4-[4-[2-[2-[3-methyl-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-pyrimidin-2-ylbutanamide?

The InChIKey is RYAVGHNFSAZILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N12O2/c1-25(2)39(43(59)55-45-47-15-5-16-48-45)57-35-19-31(35)21-37(57)41-51-23-33(53-41)29-11-7-27(8-12-29)28-9-13-30(14-10-28)34-24-52-42(54-34)38-22-32-20-36(32)58(38)40(26(3)4)44(60)56-46-49-17-6-18-50-46/h5-18,23-26,31-32,35-40H,19-22H2,1-4H3,(H,51,53)(H,52,54)(H,47,48,55,59)(H,49,50,56,60).

What are the key properties of 3-methyl-2-[3-[5-[4-[4-[2-[2-[3-methyl-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-pyrimidin-2-ylbutanamide?

3-methyl-2-[3-[5-[4-[4-[2-[2-[3-methyl-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-pyrimidin-2-ylbutanamide has a molecular weight of 802.99 g/mol, XLogP of 7.31, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[3-[5-[4-[4-[2-[2-[3-methyl-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-pyrimidin-2-ylbutanamide is sourced from PubChem (CID 69077592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).