3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethylpyrimidin-2-yl)benzamide

C27H28N8O2 — CID 151407678

IUPAC3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethylpyrimidin-2-yl)benzamide
SMILESC=CC(=O)N1CCCC[C@H]1c1nc(-c2cccc(C(=O)Nc3ncc(CC)cn3)c2)c2c(N)nccn12
InChIInChI=1S/C27H28N8O2/c1-3-17-15-30-27(31-16-17)33-26(37)19-9-7-8-18(14-19)22-23-24(28)29-11-13-35(23)25(32-22)20-10-5-6-12-34(20)21(36)4-2/h4,7-9,11,13-16,20H,2-3,5-6,10,12H2,1H3,(H2,28,29)(H,30,31,33,37)/t20-/m0/s1
InChIKeyOXVPPNLYLYZAPV-FQEVSTJZSA-N
MW496.58 g/mol
LogP3.82
Rot. Bonds6

About 3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethylpyrimidin-2-yl)benzamide

3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethylpyrimidin-2-yl)benzamide (PubChem CID 151407678) has the molecular formula C27H28N8O2 and a molecular weight of 496.58 g/mol. Its IUPAC name is 3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethylpyrimidin-2-yl)benzamide.

Molecular Properties

Compound Name3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethylpyrimidin-2-yl)benzamide
PubChem CID151407678
Molecular FormulaC27H28N8O2
Molecular Weight496.58 g/mol
Exact Mass496.23
IUPAC Name3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethylpyrimidin-2-yl)benzamide
SMILESC=CC(=O)N1CCCC[C@H]1c1nc(-c2cccc(C(=O)Nc3ncc(CC)cn3)c2)c2c(N)nccn12
InChIInChI=1S/C27H28N8O2/c1-3-17-15-30-27(31-16-17)33-26(37)19-9-7-8-18(14-19)22-23-24(28)29-11-13-35(23)25(32-22)20-10-5-6-12-34(20)21(36)4-2/h4,7-9,11,13-16,20H,2-3,5-6,10,12H2,1H3,(H2,28,29)(H,30,31,33,37)/t20-/m0/s1
InChIKeyOXVPPNLYLYZAPV-FQEVSTJZSA-N
XLogP3.82
TPSA131.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 53.82
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 3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethylpyrimidin-2-yl)benzamide?
The IUPAC name of 3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethylpyrimidin-2-yl)benzamide (CID 151407678) is 3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethylpyrimidin-2-yl)benzamide.
What is the SMILES notation for 3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethylpyrimidin-2-yl)benzamide?
The canonical SMILES for 3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethylpyrimidin-2-yl)benzamide is C=CC(=O)N1CCCC[C@H]1c1nc(-c2cccc(C(=O)Nc3ncc(CC)cn3)c2)c2c(N)nccn12.
What is the InChIKey of 3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethylpyrimidin-2-yl)benzamide?
The InChIKey is OXVPPNLYLYZAPV-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H28N8O2/c1-3-17-15-30-27(31-16-17)33-26(37)19-9-7-8-18(14-19)22-23-24(28)29-11-13-35(23)25(32-22)20-10-5-6-12-34(20)21(36)4-2/h4,7-9,11,13-16,20H,2-3,5-6,10,12H2,1H3,(H2,28,29)(H,30,31,33,37)/t20-/m0/s1.
What are the key properties of 3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethylpyrimidin-2-yl)benzamide?
3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethylpyrimidin-2-yl)benzamide has a molecular weight of 496.58 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethylpyrimidin-2-yl)benzamide is sourced from PubChem (CID 151407678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).