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

C28H29N7O2 — CID 71607802

IUPAC4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(CCC)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C28H29N7O2/c1-3-6-18-12-13-30-22(17-18)32-28(37)20-10-8-19(9-11-20)24-25-26(29)31-14-16-35(25)27(33-24)21-7-5-15-34(21)23(36)4-2/h4,8-14,16-17,21H,2-3,5-7,15H2,1H3,(H2,29,31)(H,30,32,37)/t21-/m0/s1
InChIKeyJEWVUAMZRRNGDP-NRFANRHFSA-N
MW495.59 g/mol
LogP4.43
Rot. Bonds7

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

4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide (PubChem CID 71607802) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide
PubChem CID71607802
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(CCC)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C28H29N7O2/c1-3-6-18-12-13-30-22(17-18)32-28(37)20-10-8-19(9-11-20)24-25-26(29)31-14-16-35(25)27(33-24)21-7-5-15-34(21)23(36)4-2/h4,8-14,16-17,21H,2-3,5-7,15H2,1H3,(H2,29,31)(H,30,32,37)/t21-/m0/s1
InChIKeyJEWVUAMZRRNGDP-NRFANRHFSA-N
XLogP4.43
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[8-amino-3-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 78131087
4-[8-amino-3-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide
CID 90186139
4-[8-amino-3-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 123273568
4-[8-amino-3-[1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide
CID 78131228
4-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide
CID 71607624
4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclohexa-1,5-dien-1-yl-2-pyridinyl)benzamide
CID 163392570
4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)benzamide
CID 71226325
4-[8-amino-3-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 78131293
N-(4-methoxy-2-pyridinyl)-4-[8-methyl-3-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]benzamide
CID 78094037
4-[8-amino-3-[(2S)-1-but-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 123914394
4-[8-amino-3-[(2S)-1-[(E)-but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71607919
4-[8-amino-3-[(2S)-1-buta-2,3-dienoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 175021417

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-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-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide (CID 71607802) is 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-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-prop-2-enoylpyrrolidin-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-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide is C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(CCC)ccn3)cc2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide?
The InChIKey is JEWVUAMZRRNGDP-NRFANRHFSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-3-6-18-12-13-30-22(17-18)32-28(37)20-10-8-19(9-11-20)24-25-26(29)31-14-16-35(25)27(33-24)21-7-5-15-34(21)23(36)4-2/h4,8-14,16-17,21H,2-3,5-7,15H2,1H3,(H2,29,31)(H,30,32,37)/t21-/m0/s1.
What are the key properties of 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide?
4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide has a molecular weight of 495.59 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide is sourced from PubChem (CID 71607802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).