(1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine

C23H26N8 — CID 46917630

About (1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine

(1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine (PubChem CID 46917630) has the molecular formula C23H26N8 and a molecular weight of 414.52 g/mol. Its IUPAC name is (1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine.

Molecular Properties

• Compound Name: (1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine
• PubChem CID: 46917630
• Molecular Formula: C23H26N8
• Molecular Weight: 414.52 g/mol
• Exact Mass: 414.23
• IUPAC Name: (1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine
• SMILES: CN[C@@H](C)c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5)[nH]4)cn3)cc2)[nH]1
• InChI: InChI=1S/C23H26N8/c1-14(24-2)21-28-12-19(30-21)15-5-7-16(8-6-15)22-26-10-17(11-27-22)20-13-29-23(31-20)18-4-3-9-25-18/h5-8,10-14,18,24-25H,3-4,9H2,1-2H3,(H,28,30)(H,29,31)/t14-,18-/m0/s1
• InChIKey: NNCKMDDAUBUDGA-KSSFIOAISA-N
• XLogP: 3.63
• TPSA: 107.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.52
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine?

The IUPAC name of (1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine (CID 46917630) is (1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine.

What is the SMILES notation for (1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine?

The canonical SMILES for (1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine is CN[C@@H](C)c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5)[nH]4)cn3)cc2)[nH]1.

What is the InChIKey of (1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine?

The InChIKey is NNCKMDDAUBUDGA-KSSFIOAISA-N. The full InChI is InChI=1S/C23H26N8/c1-14(24-2)21-28-12-19(30-21)15-5-7-16(8-6-15)22-26-10-17(11-27-22)20-13-29-23(31-20)18-4-3-9-25-18/h5-8,10-14,18,24-25H,3-4,9H2,1-2H3,(H,28,30)(H,29,31)/t14-,18-/m0/s1.

What are the key properties of (1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine?

(1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine has a molecular weight of 414.52 g/mol, XLogP of 3.63, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine is sourced from PubChem (CID 46917630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).