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

C23H21N7O2S — CID 71607957

IUPAC4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-thiazol-2-yl)benzamide
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3nccs3)cc2)c2c(N)nccn12
InChIInChI=1S/C23H21N7O2S/c1-2-17(31)29-11-3-4-16(29)21-27-18(19-20(24)25-9-12-30(19)21)14-5-7-15(8-6-14)22(32)28-23-26-10-13-33-23/h2,5-10,12-13,16H,1,3-4,11H2,(H2,24,25)(H,26,28,32)/t16-/m0/s1
InChIKeyBQGRYJYLKCLQOX-INIZCTEOSA-N
MW459.54 g/mol
LogP3.54
Rot. Bonds5

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

4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 71607957) has the molecular formula C23H21N7O2S and a molecular weight of 459.54 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-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-thiazol-2-yl)benzamide
PubChem CID71607957
Molecular FormulaC23H21N7O2S
Molecular Weight459.54 g/mol
Exact Mass459.15
IUPAC Name4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-thiazol-2-yl)benzamide
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3nccs3)cc2)c2c(N)nccn12
InChIInChI=1S/C23H21N7O2S/c1-2-17(31)29-11-3-4-16(29)21-27-18(19-20(24)25-9-12-30(19)21)14-5-7-15(8-6-14)22(32)28-23-26-10-13-33-23/h2,5-10,12-13,16H,1,3-4,11H2,(H2,24,25)(H,26,28,32)/t16-/m0/s1
InChIKeyBQGRYJYLKCLQOX-INIZCTEOSA-N
XLogP3.54
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.54
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-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-thiazol-2-yl)benzamide (CID 71607957) is 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-thiazol-2-yl)benzamide is C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3nccs3)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-(1,3-thiazol-2-yl)benzamide?
The InChIKey is BQGRYJYLKCLQOX-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21N7O2S/c1-2-17(31)29-11-3-4-16(29)21-27-18(19-20(24)25-9-12-30(19)21)14-5-7-15(8-6-14)22(32)28-23-26-10-13-33-23/h2,5-10,12-13,16H,1,3-4,11H2,(H2,24,25)(H,26,28,32)/t16-/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-(1,3-thiazol-2-yl)benzamide?
4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 459.54 g/mol, XLogP of 3.54, 5 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-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 71607957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).