4-[8-amino-3-[(3R,6S)-1-(2-cyclopropylacetyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C29H31N7O2 — CID 71223170

About 4-[8-amino-3-[(3R,6S)-1-(2-cyclopropylacetyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[8-amino-3-[(3R,6S)-1-(2-cyclopropylacetyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 71223170) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R,6S)-1-(2-cyclopropylacetyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[(3R,6S)-1-(2-cyclopropylacetyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• PubChem CID: 71223170
• Molecular Formula: C29H31N7O2
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.25
• IUPAC Name: 4-[8-amino-3-[(3R,6S)-1-(2-cyclopropylacetyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• SMILES: C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn23)CN1C(=O)CC1CC1
• InChI: InChI=1S/C29H31N7O2/c1-18-5-8-22(17-36(18)24(37)16-19-6-7-19)28-34-25(26-27(30)32-14-15-35(26)28)20-9-11-21(12-10-20)29(38)33-23-4-2-3-13-31-23/h2-4,9-15,18-19,22H,5-8,16-17H2,1H3,(H2,30,32)(H,31,33,38)/t18-,22+/m0/s1
• InChIKey: CIRCCHUEPAXNSC-PGRDOPGGSA-N
• XLogP: 4.52
• TPSA: 118.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R,6S)-1-(2-cyclopropylacetyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[8-amino-3-[(3R,6S)-1-(2-cyclopropylacetyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 71223170) is 4-[8-amino-3-[(3R,6S)-1-(2-cyclopropylacetyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 4-[8-amino-3-[(3R,6S)-1-(2-cyclopropylacetyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The canonical SMILES for 4-[8-amino-3-[(3R,6S)-1-(2-cyclopropylacetyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn23)CN1C(=O)CC1CC1.

What is the InChIKey of 4-[8-amino-3-[(3R,6S)-1-(2-cyclopropylacetyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The InChIKey is CIRCCHUEPAXNSC-PGRDOPGGSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-18-5-8-22(17-36(18)24(37)16-19-6-7-19)28-34-25(26-27(30)32-14-15-35(26)28)20-9-11-21(12-10-20)29(38)33-23-4-2-3-13-31-23/h2-4,9-15,18-19,22H,5-8,16-17H2,1H3,(H2,30,32)(H,31,33,38)/t18-,22+/m0/s1.

What are the key properties of 4-[8-amino-3-[(3R,6S)-1-(2-cyclopropylacetyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

4-[8-amino-3-[(3R,6S)-1-(2-cyclopropylacetyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 509.61 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[(3R,6S)-1-(2-cyclopropylacetyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 71223170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).