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

C26H27N7O2S — CID 71607546

IUPAC4-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide
SMILESC=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ncc(CC)s3)cc2)c2c(N)nccn12
InChIInChI=1S/C26H27N7O2S/c1-3-18-15-29-26(36-18)31-25(35)17-10-8-16(9-11-17)21-22-23(27)28-12-14-33(22)24(30-21)19-7-5-6-13-32(19)20(34)4-2/h4,8-12,14-15,19H,2-3,5-7,13H2,1H3,(H2,27,28)(H,29,31,35)/t19-/m0/s1
InChIKeyYFNIHFDNBYNSQG-IBGZPJMESA-N
MW501.62 g/mol
LogP4.49
Rot. Bonds6

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

4-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide (PubChem CID 71607546) has the molecular formula C26H27N7O2S and a molecular weight of 501.62 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide
PubChem CID71607546
Molecular FormulaC26H27N7O2S
Molecular Weight501.62 g/mol
Exact Mass501.19
IUPAC Name4-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide
SMILESC=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ncc(CC)s3)cc2)c2c(N)nccn12
InChIInChI=1S/C26H27N7O2S/c1-3-18-15-29-26(36-18)31-25(35)17-10-8-16(9-11-17)21-22-23(27)28-12-14-33(22)24(30-21)19-7-5-6-13-32(19)20(34)4-2/h4,8-12,14-15,19H,2-3,5-7,13H2,1H3,(H2,27,28)(H,29,31,35)/t19-/m0/s1
InChIKeyYFNIHFDNBYNSQG-IBGZPJMESA-N
XLogP4.49
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 54.49
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-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide (CID 71607546) is 4-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide is C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ncc(CC)s3)cc2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is YFNIHFDNBYNSQG-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27N7O2S/c1-3-18-15-29-26(36-18)31-25(35)17-10-8-16(9-11-17)21-22-23(27)28-12-14-33(22)24(30-21)19-7-5-6-13-32(19)20(34)4-2/h4,8-12,14-15,19H,2-3,5-7,13H2,1H3,(H2,27,28)(H,29,31,35)/t19-/m0/s1.
What are the key properties of 4-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide?
4-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 501.62 g/mol, XLogP of 4.49, 6 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-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 71607546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).