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

C27H26N8O2 — CID 146177109

IUPAC4-[8-amino-3-[(4S)-5-methyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn13)N(C)C2
InChIInChI=1S/C27H26N8O2/c1-3-21(36)35-18-14-19(33(2)15-18)23(35)26-32-22(24-25(28)30-12-13-34(24)26)16-7-9-17(10-8-16)27(37)31-20-6-4-5-11-29-20/h3-13,18-19,23H,1,14-15H2,2H3,(H2,28,30)(H,29,31,37)/t18?,19-,23?/m0/s1
InChIKeyUFNVTNOCADKFTI-KPRXVCGWSA-N
MW494.56 g/mol
LogP2.77
Rot. Bonds5

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

4-[8-amino-3-[(4S)-5-methyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 146177109) has the molecular formula C27H26N8O2 and a molecular weight of 494.56 g/mol. Its IUPAC name is 4-[8-amino-3-[(4S)-5-methyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(4S)-5-methyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID146177109
Molecular FormulaC27H26N8O2
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC Name4-[8-amino-3-[(4S)-5-methyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn13)N(C)C2
InChIInChI=1S/C27H26N8O2/c1-3-21(36)35-18-14-19(33(2)15-18)23(35)26-32-22(24-25(28)30-12-13-34(24)26)16-7-9-17(10-8-16)27(37)31-20-6-4-5-11-29-20/h3-13,18-19,23H,1,14-15H2,2H3,(H2,28,30)(H,29,31,37)/t18?,19-,23?/m0/s1
InChIKeyUFNVTNOCADKFTI-KPRXVCGWSA-N
XLogP2.77
TPSA121.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 52.77
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-[(4S)-5-methyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[8-amino-3-[(4S)-5-methyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 146177109) is 4-[8-amino-3-[(4S)-5-methyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[8-amino-3-[(4S)-5-methyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[8-amino-3-[(4S)-5-methyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is C=CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn13)N(C)C2.
What is the InChIKey of 4-[8-amino-3-[(4S)-5-methyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is UFNVTNOCADKFTI-KPRXVCGWSA-N. The full InChI is InChI=1S/C27H26N8O2/c1-3-21(36)35-18-14-19(33(2)15-18)23(35)26-32-22(24-25(28)30-12-13-34(24)26)16-7-9-17(10-8-16)27(37)31-20-6-4-5-11-29-20/h3-13,18-19,23H,1,14-15H2,2H3,(H2,28,30)(H,29,31,37)/t18?,19-,23?/m0/s1.
What are the key properties of 4-[8-amino-3-[(4S)-5-methyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
4-[8-amino-3-[(4S)-5-methyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 494.56 g/mol, XLogP of 2.77, 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-[(4S)-5-methyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 146177109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).