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

C28H31N7O3S — CID 71607743

IUPAC4-[8-amino-3-[(2S)-1-ethenylsulfonylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide
SMILESC=CS(=O)(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(CCC)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C28H31N7O3S/c1-3-7-19-13-14-30-23(18-19)32-28(36)21-11-9-20(10-12-21)24-25-26(29)31-15-17-34(25)27(33-24)22-8-5-6-16-35(22)39(37,38)4-2/h4,9-15,17-18,22H,2-3,5-8,16H2,1H3,(H2,29,31)(H,30,32,36)/t22-/m0/s1
InChIKeyZEMPUPKGVIBNAO-QFIPXVFZSA-N
MW545.67 g/mol
LogP4.58
Rot. Bonds8

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

4-[8-amino-3-[(2S)-1-ethenylsulfonylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide (PubChem CID 71607743) has the molecular formula C28H31N7O3S and a molecular weight of 545.67 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-ethenylsulfonylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-ethenylsulfonylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide
PubChem CID71607743
Molecular FormulaC28H31N7O3S
Molecular Weight545.67 g/mol
Exact Mass545.22
IUPAC Name4-[8-amino-3-[(2S)-1-ethenylsulfonylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide
SMILESC=CS(=O)(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(CCC)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C28H31N7O3S/c1-3-7-19-13-14-30-23(18-19)32-28(36)21-11-9-20(10-12-21)24-25-26(29)31-15-17-34(25)27(33-24)22-8-5-6-16-35(22)39(37,38)4-2/h4,9-15,17-18,22H,2-3,5-8,16H2,1H3,(H2,29,31)(H,30,32,36)/t22-/m0/s1
InChIKeyZEMPUPKGVIBNAO-QFIPXVFZSA-N
XLogP4.58
TPSA135.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.67
LogP ≤ 54.58
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-[(2S)-1-ethenylsulfonylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide?
The IUPAC name of 4-[8-amino-3-[(2S)-1-ethenylsulfonylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide (CID 71607743) is 4-[8-amino-3-[(2S)-1-ethenylsulfonylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[8-amino-3-[(2S)-1-ethenylsulfonylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide?
The canonical SMILES for 4-[8-amino-3-[(2S)-1-ethenylsulfonylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide is C=CS(=O)(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(CCC)ccn3)cc2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-[(2S)-1-ethenylsulfonylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide?
The InChIKey is ZEMPUPKGVIBNAO-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H31N7O3S/c1-3-7-19-13-14-30-23(18-19)32-28(36)21-11-9-20(10-12-21)24-25-26(29)31-15-17-34(25)27(33-24)22-8-5-6-16-35(22)39(37,38)4-2/h4,9-15,17-18,22H,2-3,5-8,16H2,1H3,(H2,29,31)(H,30,32,36)/t22-/m0/s1.
What are the key properties of 4-[8-amino-3-[(2S)-1-ethenylsulfonylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide?
4-[8-amino-3-[(2S)-1-ethenylsulfonylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide has a molecular weight of 545.67 g/mol, XLogP of 4.58, 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-ethenylsulfonylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide is sourced from PubChem (CID 71607743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).