4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)benzamide

C26H23ClN8O2 — CID 146177181

IUPAC4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)benzamide
SMILESC=CC(=O)N1C2CN[C@@H](C2)C1c1nc(-c2ccc(C(=O)Nc3cc(Cl)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C26H23ClN8O2/c1-2-20(36)35-17-12-18(31-13-17)22(35)25-33-21(23-24(28)30-9-10-34(23)25)14-3-5-15(6-4-14)26(37)32-19-11-16(27)7-8-29-19/h2-11,17-18,22,31H,1,12-13H2,(H2,28,30)(H,29,32,37)/t17?,18-,22?/m0/s1
InChIKeyZPAHARUGVJHNHO-DKTYTTGXSA-N
MW514.98 g/mol
LogP3.08
Rot. Bonds5

About 4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)benzamide

4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)benzamide (PubChem CID 146177181) has the molecular formula C26H23ClN8O2 and a molecular weight of 514.98 g/mol. Its IUPAC name is 4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)benzamide
PubChem CID146177181
Molecular FormulaC26H23ClN8O2
Molecular Weight514.98 g/mol
Exact Mass514.16
IUPAC Name4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)benzamide
SMILESC=CC(=O)N1C2CN[C@@H](C2)C1c1nc(-c2ccc(C(=O)Nc3cc(Cl)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C26H23ClN8O2/c1-2-20(36)35-17-12-18(31-13-17)22(35)25-33-21(23-24(28)30-9-10-34(23)25)14-3-5-15(6-4-14)26(37)32-19-11-16(27)7-8-29-19/h2-11,17-18,22,31H,1,12-13H2,(H2,28,30)(H,29,32,37)/t17?,18-,22?/m0/s1
InChIKeyZPAHARUGVJHNHO-DKTYTTGXSA-N
XLogP3.08
TPSA130.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.98
LogP ≤ 53.08
H-Bond Donors ≤ 53
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-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)benzamide?
The IUPAC name of 4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)benzamide (CID 146177181) is 4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)benzamide?
The canonical SMILES for 4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)benzamide is C=CC(=O)N1C2CN[C@@H](C2)C1c1nc(-c2ccc(C(=O)Nc3cc(Cl)ccn3)cc2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)benzamide?
The InChIKey is ZPAHARUGVJHNHO-DKTYTTGXSA-N. The full InChI is InChI=1S/C26H23ClN8O2/c1-2-20(36)35-17-12-18(31-13-17)22(35)25-33-21(23-24(28)30-9-10-34(23)25)14-3-5-15(6-4-14)26(37)32-19-11-16(27)7-8-29-19/h2-11,17-18,22,31H,1,12-13H2,(H2,28,30)(H,29,32,37)/t17?,18-,22?/m0/s1.
What are the key properties of 4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)benzamide?
4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)benzamide has a molecular weight of 514.98 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)benzamide is sourced from PubChem (CID 146177181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).