1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

C27H26N6O2 — CID 146177303

IUPAC1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn13)N(C)C2
InChIInChI=1S/C27H26N6O2/c1-3-22(34)33-18-15-21(31(2)16-18)24(33)27-30-23(25-26(28)29-13-14-32(25)27)17-9-11-20(12-10-17)35-19-7-5-4-6-8-19/h3-14,18,21,24H,1,15-16H2,2H3,(H2,28,29)/t18?,21-,24?/m0/s1
InChIKeyDURWSIQGTHALKG-VZQLXNMESA-N
MW466.55 g/mol
LogP3.91
Rot. Bonds5

About 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (PubChem CID 146177303) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
PubChem CID146177303
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC Name1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn13)N(C)C2
InChIInChI=1S/C27H26N6O2/c1-3-22(34)33-18-15-21(31(2)16-18)24(33)27-30-23(25-26(28)29-13-14-32(25)27)17-9-11-20(12-10-17)35-19-7-5-4-6-8-19/h3-14,18,21,24H,1,15-16H2,2H3,(H2,28,29)/t18?,21-,24?/m0/s1
InChIKeyDURWSIQGTHALKG-VZQLXNMESA-N
XLogP3.91
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (CID 146177303) is 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn13)N(C)C2.
What is the InChIKey of 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The InChIKey is DURWSIQGTHALKG-VZQLXNMESA-N. The full InChI is InChI=1S/C27H26N6O2/c1-3-22(34)33-18-15-21(31(2)16-18)24(33)27-30-23(25-26(28)29-13-14-32(25)27)17-9-11-20(12-10-17)35-19-7-5-4-6-8-19/h3-14,18,21,24H,1,15-16H2,2H3,(H2,28,29)/t18?,21-,24?/m0/s1.
What are the key properties of 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one has a molecular weight of 466.55 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 146177303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).