(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[2-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one

C48H52N12O2 — CID 58566223

About (2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[2-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one

(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[2-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one (PubChem CID 58566223) has the molecular formula C48H52N12O2 and a molecular weight of 829.03 g/mol. Its IUPAC name is (2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[2-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one.

Molecular Properties

• Compound Name: (2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[2-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one
• PubChem CID: 58566223
• Molecular Formula: C48H52N12O2
• Molecular Weight: 829.03 g/mol
• Exact Mass: 828.43
• IUPAC Name: (2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[2-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one
• SMILES: CC(C)[C@H](Nc1ncccn1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc(C67CCC(CN6C(=O)[C@@H](Nc6ncccn6)C(C)C)C7)[nH]c5c4)ccc3c2)[nH]1
• InChI: InChI=1S/C48H52N12O2/c1-28(2)40(57-46-49-17-6-18-50-46)43(61)59-21-5-8-39(59)42-53-26-38(54-42)35-12-11-31-22-32(9-10-33(31)23-35)34-13-14-36-37(24-34)56-45(55-36)48-16-15-30(25-48)27-60(48)44(62)41(29(3)4)58-47-51-19-7-20-52-47/h6-7,9-14,17-20,22-24,26,28-30,39-41H,5,8,15-16,21,25,27H2,1-4H3,(H,53,54)(H,55,56)(H,49,50,57)(H,51,52,58)/t30?,39-,40-,41-,48?/m0/s1
• InChIKey: INXSAMPFUMMFAM-PNLRYDMGSA-N
• XLogP: 8.13
• TPSA: 173.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.03
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[2-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one?

The IUPAC name of (2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[2-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one (CID 58566223) is (2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[2-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one.

What is the SMILES notation for (2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[2-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one?

The canonical SMILES for (2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[2-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one is CC(C)[C@H](Nc1ncccn1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc(C67CCC(CN6C(=O)[C@@H](Nc6ncccn6)C(C)C)C7)[nH]c5c4)ccc3c2)[nH]1.

What is the InChIKey of (2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[2-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one?

The InChIKey is INXSAMPFUMMFAM-PNLRYDMGSA-N. The full InChI is InChI=1S/C48H52N12O2/c1-28(2)40(57-46-49-17-6-18-50-46)43(61)59-21-5-8-39(59)42-53-26-38(54-42)35-12-11-31-22-32(9-10-33(31)23-35)34-13-14-36-37(24-34)56-45(55-36)48-16-15-30(25-48)27-60(48)44(62)41(29(3)4)58-47-51-19-7-20-52-47/h6-7,9-14,17-20,22-24,26,28-30,39-41H,5,8,15-16,21,25,27H2,1-4H3,(H,53,54)(H,55,56)(H,49,50,57)(H,51,52,58)/t30?,39-,40-,41-,48?/m0/s1.

What are the key properties of (2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[2-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one?

(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[2-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one has a molecular weight of 829.03 g/mol, XLogP of 8.13, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[2-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one is sourced from PubChem (CID 58566223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).