4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide

C31H33N7O3 — CID 71225938

IUPAC4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(CCC)ccn3)c(OC)c2)c2c(N)nccn12
InChIInChI=1S/C31H33N7O3/c1-4-8-20-13-14-33-25(18-20)35-31(40)22-12-11-21(19-24(22)41-3)27-28-29(32)34-15-17-38(28)30(36-27)23-10-6-7-16-37(23)26(39)9-5-2/h11-15,17-19,23H,4,6-8,10,16H2,1-3H3,(H2,32,34)(H,33,35,40)/t23-/m0/s1
InChIKeyRLXITGTXVNYVJF-QHCPKHFHSA-N
MW551.65 g/mol
LogP4.66
Rot. Bonds7

About 4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide

4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide (PubChem CID 71225938) has the molecular formula C31H33N7O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide
PubChem CID71225938
Molecular FormulaC31H33N7O3
Molecular Weight551.65 g/mol
Exact Mass551.26
IUPAC Name4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(CCC)ccn3)c(OC)c2)c2c(N)nccn12
InChIInChI=1S/C31H33N7O3/c1-4-8-20-13-14-33-25(18-20)35-31(40)22-12-11-21(19-24(22)41-3)27-28-29(32)34-15-17-38(28)30(36-27)23-10-6-7-16-37(23)26(39)9-5-2/h11-15,17-19,23H,4,6-8,10,16H2,1-3H3,(H2,32,34)(H,33,35,40)/t23-/m0/s1
InChIKeyRLXITGTXVNYVJF-QHCPKHFHSA-N
XLogP4.66
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.65
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide?
The IUPAC name of 4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide (CID 71225938) is 4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide?
The canonical SMILES for 4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide is CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(CCC)ccn3)c(OC)c2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide?
The InChIKey is RLXITGTXVNYVJF-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H33N7O3/c1-4-8-20-13-14-33-25(18-20)35-31(40)22-12-11-21(19-24(22)41-3)27-28-29(32)34-15-17-38(28)30(36-27)23-10-6-7-16-37(23)26(39)9-5-2/h11-15,17-19,23H,4,6-8,10,16H2,1-3H3,(H2,32,34)(H,33,35,40)/t23-/m0/s1.
What are the key properties of 4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide?
4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide has a molecular weight of 551.65 g/mol, XLogP of 4.66, 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-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide is sourced from PubChem (CID 71225938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).