1-[3-amino-6-(2-aminopyrimidin-4-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone

C21H24N8O — CID 158451136

About 1-[3-amino-6-(2-aminopyrimidin-4-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone

1-[3-amino-6-(2-aminopyrimidin-4-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone (PubChem CID 158451136) has the molecular formula C21H24N8O and a molecular weight of 404.48 g/mol. Its IUPAC name is 1-[3-amino-6-(2-aminopyrimidin-4-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-amino-6-(2-aminopyrimidin-4-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
• PubChem CID: 158451136
• Molecular Formula: C21H24N8O
• Molecular Weight: 404.48 g/mol
• Exact Mass: 404.21
• IUPAC Name: 1-[3-amino-6-(2-aminopyrimidin-4-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
• SMILES: Nc1nccc(-c2ccc(N)c(C(=O)Cc3cnccc3N3CCC[C@H](N)C3)n2)n1
• InChI: InChI=1S/C21H24N8O/c22-14-2-1-9-29(12-14)18-6-7-25-11-13(18)10-19(30)20-15(23)3-4-16(27-20)17-5-8-26-21(24)28-17/h3-8,11,14H,1-2,9-10,12,22-23H2,(H2,24,26,28)/t14-/m0/s1
• InChIKey: IPHHJNNCCGVHBO-AWEZNQCLSA-N
• XLogP: 1.45
• TPSA: 149.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.48
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(2-aminopyrimidin-4-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?

The IUPAC name of 1-[3-amino-6-(2-aminopyrimidin-4-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone (CID 158451136) is 1-[3-amino-6-(2-aminopyrimidin-4-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone.

What is the SMILES notation for 1-[3-amino-6-(2-aminopyrimidin-4-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?

The canonical SMILES for 1-[3-amino-6-(2-aminopyrimidin-4-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone is Nc1nccc(-c2ccc(N)c(C(=O)Cc3cnccc3N3CCC[C@H](N)C3)n2)n1.

What is the InChIKey of 1-[3-amino-6-(2-aminopyrimidin-4-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?

The InChIKey is IPHHJNNCCGVHBO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N8O/c22-14-2-1-9-29(12-14)18-6-7-25-11-13(18)10-19(30)20-15(23)3-4-16(27-20)17-5-8-26-21(24)28-17/h3-8,11,14H,1-2,9-10,12,22-23H2,(H2,24,26,28)/t14-/m0/s1.

What are the key properties of 1-[3-amino-6-(2-aminopyrimidin-4-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?

1-[3-amino-6-(2-aminopyrimidin-4-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 404.48 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-6-(2-aminopyrimidin-4-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 158451136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).