4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide

C30H33N7O3 — CID 71226595

IUPAC4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide
SMILESCOC/C=C/C(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(C)C)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C30H33N7O3/c1-19(2)22-12-13-32-24(18-22)34-30(39)21-10-8-20(9-11-21)26-27-28(31)33-14-16-37(27)29(35-26)23-6-4-15-36(23)25(38)7-5-17-40-3/h5,7-14,16,18-19,23H,4,6,15,17H2,1-3H3,(H2,31,33)(H,32,34,39)/b7-5+/t23-/m0/s1
InChIKeyLLLDNGXBOCXRMV-BVBLWJPBSA-N
MW539.64 g/mol
LogP4.62
Rot. Bonds8

About 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide

4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide (PubChem CID 71226595) has the molecular formula C30H33N7O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide
PubChem CID71226595
Molecular FormulaC30H33N7O3
Molecular Weight539.64 g/mol
Exact Mass539.26
IUPAC Name4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide
SMILESCOC/C=C/C(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(C)C)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C30H33N7O3/c1-19(2)22-12-13-32-24(18-22)34-30(39)21-10-8-20(9-11-21)26-27-28(31)33-14-16-37(27)29(35-26)23-6-4-15-36(23)25(38)7-5-17-40-3/h5,7-14,16,18-19,23H,4,6,15,17H2,1-3H3,(H2,31,33)(H,32,34,39)/b7-5+/t23-/m0/s1
InChIKeyLLLDNGXBOCXRMV-BVBLWJPBSA-N
XLogP4.62
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide?
The IUPAC name of 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide (CID 71226595) is 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide?
The canonical SMILES for 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide is COC/C=C/C(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(C)C)ccn3)cc2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide?
The InChIKey is LLLDNGXBOCXRMV-BVBLWJPBSA-N. The full InChI is InChI=1S/C30H33N7O3/c1-19(2)22-12-13-32-24(18-22)34-30(39)21-10-8-20(9-11-21)26-27-28(31)33-14-16-37(27)29(35-26)23-6-4-15-36(23)25(38)7-5-17-40-3/h5,7-14,16,18-19,23H,4,6,15,17H2,1-3H3,(H2,31,33)(H,32,34,39)/b7-5+/t23-/m0/s1.
What are the key properties of 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide?
4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide has a molecular weight of 539.64 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide is sourced from PubChem (CID 71226595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).