6-amino-N-[(1R)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide

C23H25FN8O2 — CID 136502592

About 6-amino-N-[(1R)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide

6-amino-N-[(1R)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide (PubChem CID 136502592) has the molecular formula C23H25FN8O2 and a molecular weight of 464.51 g/mol. Its IUPAC name is 6-amino-N-[(1R)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-amino-N-[(1R)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide
• PubChem CID: 136502592
• Molecular Formula: C23H25FN8O2
• Molecular Weight: 464.51 g/mol
• Exact Mass: 464.21
• IUPAC Name: 6-amino-N-[(1R)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide
• SMILES: C[C@@H](NC(=O)c1ncnc(N)c1CN1CCCC1)c1cc(-c2nc3ccc(CF)cc3[nH]2)no1
• InChI: InChI=1S/C23H25FN8O2/c1-13(28-23(33)20-15(21(25)27-12-26-20)11-32-6-2-3-7-32)19-9-18(31-34-19)22-29-16-5-4-14(10-24)8-17(16)30-22/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,28,33)(H,29,30)(H2,25,26,27)/t13-/m1/s1
• InChIKey: CUOBHNOQYLIBHP-CYBMUJFWSA-N
• XLogP: 3.15
• TPSA: 138.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.51
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[(1R)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide?

The IUPAC name of 6-amino-N-[(1R)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide (CID 136502592) is 6-amino-N-[(1R)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide.

What is the SMILES notation for 6-amino-N-[(1R)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide?

The canonical SMILES for 6-amino-N-[(1R)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide is C[C@@H](NC(=O)c1ncnc(N)c1CN1CCCC1)c1cc(-c2nc3ccc(CF)cc3[nH]2)no1.

What is the InChIKey of 6-amino-N-[(1R)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide?

The InChIKey is CUOBHNOQYLIBHP-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H25FN8O2/c1-13(28-23(33)20-15(21(25)27-12-26-20)11-32-6-2-3-7-32)19-9-18(31-34-19)22-29-16-5-4-14(10-24)8-17(16)30-22/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,28,33)(H,29,30)(H2,25,26,27)/t13-/m1/s1.

What are the key properties of 6-amino-N-[(1R)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide?

6-amino-N-[(1R)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide has a molecular weight of 464.51 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-[(1R)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 136502592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).