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

C27H29N7O4 — CID 136627159

IUPAC4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-hydroxy-N-pyridin-2-ylbenzamide
SMILESCOCCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3O)c3c(N)nccn23)C1
InChIInChI=1S/C27H29N7O4/c1-38-14-9-22(36)33-12-4-5-18(16-33)26-32-23(24-25(28)30-11-13-34(24)26)19-8-7-17(15-20(19)35)27(37)31-21-6-2-3-10-29-21/h2-3,6-8,10-11,13,15,18,35H,4-5,9,12,14,16H2,1H3,(H2,28,30)(H,29,31,37)/t18-/m1/s1
InChIKeyKLLUNBKPHALPNX-GOSISDBHSA-N
MW515.57 g/mol
LogP3.07
Rot. Bonds7

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

4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-hydroxy-N-pyridin-2-ylbenzamide (PubChem CID 136627159) has the molecular formula C27H29N7O4 and a molecular weight of 515.57 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-hydroxy-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]-3-hydroxy-N-pyridin-2-ylbenzamide
PubChem CID136627159
Molecular FormulaC27H29N7O4
Molecular Weight515.57 g/mol
Exact Mass515.23
IUPAC Name4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-hydroxy-N-pyridin-2-ylbenzamide
SMILESCOCCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3O)c3c(N)nccn23)C1
InChIInChI=1S/C27H29N7O4/c1-38-14-9-22(36)33-12-4-5-18(16-33)26-32-23(24-25(28)30-11-13-34(24)26)19-8-7-17(15-20(19)35)27(37)31-21-6-2-3-10-29-21/h2-3,6-8,10-11,13,15,18,35H,4-5,9,12,14,16H2,1H3,(H2,28,30)(H,29,31,37)/t18-/m1/s1
InChIKeyKLLUNBKPHALPNX-GOSISDBHSA-N
XLogP3.07
TPSA147.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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]-3-hydroxy-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]-3-hydroxy-N-pyridin-2-ylbenzamide (CID 136627159) is 4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-hydroxy-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]-3-hydroxy-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]-3-hydroxy-N-pyridin-2-ylbenzamide is COCCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3O)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]-3-hydroxy-N-pyridin-2-ylbenzamide?
The InChIKey is KLLUNBKPHALPNX-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29N7O4/c1-38-14-9-22(36)33-12-4-5-18(16-33)26-32-23(24-25(28)30-11-13-34(24)26)19-8-7-17(15-20(19)35)27(37)31-21-6-2-3-10-29-21/h2-3,6-8,10-11,13,15,18,35H,4-5,9,12,14,16H2,1H3,(H2,28,30)(H,29,31,37)/t18-/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]-3-hydroxy-N-pyridin-2-ylbenzamide?
4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-hydroxy-N-pyridin-2-ylbenzamide has a molecular weight of 515.57 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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]-3-hydroxy-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 136627159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).