4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-chloro-2-pyridinyl)benzamide

C28H28ClN7O3 — CID 71226418

IUPAC4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-chloro-2-pyridinyl)benzamide
SMILESCC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5ccc(Cl)cn5)cc4)c4c(N)nccn34)C2)COC1
InChIInChI=1S/C28H28ClN7O3/c1-28(15-39-16-28)27(38)35-11-2-3-19(14-35)25-34-22(23-24(30)31-10-12-36(23)25)17-4-6-18(7-5-17)26(37)33-21-9-8-20(29)13-32-21/h4-10,12-13,19H,2-3,11,14-16H2,1H3,(H2,30,31)(H,32,33,37)/t19-/m1/s1
InChIKeyHTPKPBYXMKWZKS-LJQANCHMSA-N
MW546.03 g/mol
LogP4.02
Rot. Bonds5

About 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-chloro-2-pyridinyl)benzamide

4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-chloro-2-pyridinyl)benzamide (PubChem CID 71226418) has the molecular formula C28H28ClN7O3 and a molecular weight of 546.03 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-chloro-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-chloro-2-pyridinyl)benzamide
PubChem CID71226418
Molecular FormulaC28H28ClN7O3
Molecular Weight546.03 g/mol
Exact Mass545.19
IUPAC Name4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-chloro-2-pyridinyl)benzamide
SMILESCC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5ccc(Cl)cn5)cc4)c4c(N)nccn34)C2)COC1
InChIInChI=1S/C28H28ClN7O3/c1-28(15-39-16-28)27(38)35-11-2-3-19(14-35)25-34-22(23-24(30)31-10-12-36(23)25)17-4-6-18(7-5-17)26(37)33-21-9-8-20(29)13-32-21/h4-10,12-13,19H,2-3,11,14-16H2,1H3,(H2,30,31)(H,32,33,37)/t19-/m1/s1
InChIKeyHTPKPBYXMKWZKS-LJQANCHMSA-N
XLogP4.02
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.03
LogP ≤ 54.02
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-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-chloro-2-pyridinyl)benzamide?
The IUPAC name of 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-chloro-2-pyridinyl)benzamide (CID 71226418) is 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-chloro-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-chloro-2-pyridinyl)benzamide?
The canonical SMILES for 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-chloro-2-pyridinyl)benzamide is CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5ccc(Cl)cn5)cc4)c4c(N)nccn34)C2)COC1.
What is the InChIKey of 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-chloro-2-pyridinyl)benzamide?
The InChIKey is HTPKPBYXMKWZKS-LJQANCHMSA-N. The full InChI is InChI=1S/C28H28ClN7O3/c1-28(15-39-16-28)27(38)35-11-2-3-19(14-35)25-34-22(23-24(30)31-10-12-36(23)25)17-4-6-18(7-5-17)26(37)33-21-9-8-20(29)13-32-21/h4-10,12-13,19H,2-3,11,14-16H2,1H3,(H2,30,31)(H,32,33,37)/t19-/m1/s1.
What are the key properties of 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-chloro-2-pyridinyl)benzamide?
4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-chloro-2-pyridinyl)benzamide has a molecular weight of 546.03 g/mol, XLogP of 4.02, 5 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-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-chloro-2-pyridinyl)benzamide is sourced from PubChem (CID 71226418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).