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

C28H29N9O — CID 71222621

IUPAC4-[8-amino-3-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESCn1cc(CN2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5ccccn5)cc4)c4c(N)nccn34)C2)cn1
InChIInChI=1S/C28H29N9O/c1-35-16-19(15-32-35)17-36-13-4-5-22(18-36)27-34-24(25-26(29)31-12-14-37(25)27)20-7-9-21(10-8-20)28(38)33-23-6-2-3-11-30-23/h2-3,6-12,14-16,22H,4-5,13,17-18H2,1H3,(H2,29,31)(H,30,33,38)/t22-/m1/s1
InChIKeyZIYZAORNGWRFSO-JOCHJYFZSA-N
MW507.60 g/mol
LogP3.74
Rot. Bonds6

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

4-[8-amino-3-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 71222621) has the molecular formula C28H29N9O and a molecular weight of 507.60 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID71222621
Molecular FormulaC28H29N9O
Molecular Weight507.60 g/mol
Exact Mass507.25
IUPAC Name4-[8-amino-3-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESCn1cc(CN2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5ccccn5)cc4)c4c(N)nccn34)C2)cn1
InChIInChI=1S/C28H29N9O/c1-35-16-19(15-32-35)17-36-13-4-5-22(18-36)27-34-24(25-26(29)31-12-14-37(25)27)20-7-9-21(10-8-20)28(38)33-23-6-2-3-11-30-23/h2-3,6-12,14-16,22H,4-5,13,17-18H2,1H3,(H2,29,31)(H,30,33,38)/t22-/m1/s1
InChIKeyZIYZAORNGWRFSO-JOCHJYFZSA-N
XLogP3.74
TPSA119.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[8-amino-3-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 71222621) is 4-[8-amino-3-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[8-amino-3-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[8-amino-3-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is Cn1cc(CN2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5ccccn5)cc4)c4c(N)nccn34)C2)cn1.
What is the InChIKey of 4-[8-amino-3-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is ZIYZAORNGWRFSO-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H29N9O/c1-35-16-19(15-32-35)17-36-13-4-5-22(18-36)27-34-24(25-26(29)31-12-14-37(25)27)20-7-9-21(10-8-20)28(38)33-23-6-2-3-11-30-23/h2-3,6-12,14-16,22H,4-5,13,17-18H2,1H3,(H2,29,31)(H,30,33,38)/t22-/m1/s1.
What are the key properties of 4-[8-amino-3-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
4-[8-amino-3-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 507.60 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 71222621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).