4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methyl-N-pyridin-2-ylbenzamide

C28H31N7O3 — CID 71222808

IUPAC4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methyl-N-pyridin-2-ylbenzamide
SMILESCOCCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4ccccn4)c(C)c3)c3c(N)nccn23)C1
InChIInChI=1S/C28H31N7O3/c1-18-16-19(8-9-21(18)28(37)32-22-7-3-4-11-30-22)24-25-26(29)31-12-14-35(25)27(33-24)20-6-5-13-34(17-20)23(36)10-15-38-2/h3-4,7-9,11-12,14,16,20H,5-6,10,13,15,17H2,1-2H3,(H2,29,31)(H,30,32,37)/t20-/m1/s1
InChIKeyVTJGMNANVAUMBW-HXUWFJFHSA-N
MW513.60 g/mol
LogP3.68
Rot. Bonds7

About 4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methyl-N-pyridin-2-ylbenzamide

4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methyl-N-pyridin-2-ylbenzamide (PubChem CID 71222808) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methyl-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methyl-N-pyridin-2-ylbenzamide
PubChem CID71222808
Molecular FormulaC28H31N7O3
Molecular Weight513.60 g/mol
Exact Mass513.25
IUPAC Name4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methyl-N-pyridin-2-ylbenzamide
SMILESCOCCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4ccccn4)c(C)c3)c3c(N)nccn23)C1
InChIInChI=1S/C28H31N7O3/c1-18-16-19(8-9-21(18)28(37)32-22-7-3-4-11-30-22)24-25-26(29)31-12-14-35(25)27(33-24)20-6-5-13-34(17-20)23(36)10-15-38-2/h3-4,7-9,11-12,14,16,20H,5-6,10,13,15,17H2,1-2H3,(H2,29,31)(H,30,32,37)/t20-/m1/s1
InChIKeyVTJGMNANVAUMBW-HXUWFJFHSA-N
XLogP3.68
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methyl-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methyl-N-pyridin-2-ylbenzamide (CID 71222808) is 4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methyl-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methyl-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methyl-N-pyridin-2-ylbenzamide is COCCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4ccccn4)c(C)c3)c3c(N)nccn23)C1.
What is the InChIKey of 4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methyl-N-pyridin-2-ylbenzamide?
The InChIKey is VTJGMNANVAUMBW-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-18-16-19(8-9-21(18)28(37)32-22-7-3-4-11-30-22)24-25-26(29)31-12-14-35(25)27(33-24)20-6-5-13-34(17-20)23(36)10-15-38-2/h3-4,7-9,11-12,14,16,20H,5-6,10,13,15,17H2,1-2H3,(H2,29,31)(H,30,32,37)/t20-/m1/s1.
What are the key properties of 4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methyl-N-pyridin-2-ylbenzamide?
4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methyl-N-pyridin-2-ylbenzamide has a molecular weight of 513.60 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methyl-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 71222808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).