5-[8-[4-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one

C27H28N8O — CID 67080561

IUPAC5-[8-[4-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one
SMILESCC(C)N1C[C@@H]2C[C@H]1CN2c1ccc(Nc2ncc(-c3ccc4c(c3)CNC4=O)n3ncnc23)cc1
InChIInChI=1S/C27H28N8O/c1-16(2)33-13-22-10-21(33)14-34(22)20-6-4-19(5-7-20)32-25-26-30-15-31-35(26)24(12-28-25)17-3-8-23-18(9-17)11-29-27(23)36/h3-9,12,15-16,21-22H,10-11,13-14H2,1-2H3,(H,28,32)(H,29,36)/t21-,22-/m0/s1
InChIKeyCHBPBZFAVZPKLR-VXKWHMMOSA-N
MW480.58 g/mol
LogP3.45
Rot. Bonds5

About 5-[8-[4-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one

5-[8-[4-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one (PubChem CID 67080561) has the molecular formula C27H28N8O and a molecular weight of 480.58 g/mol. Its IUPAC name is 5-[8-[4-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[8-[4-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one
PubChem CID67080561
Molecular FormulaC27H28N8O
Molecular Weight480.58 g/mol
Exact Mass480.24
IUPAC Name5-[8-[4-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one
SMILESCC(C)N1C[C@@H]2C[C@H]1CN2c1ccc(Nc2ncc(-c3ccc4c(c3)CNC4=O)n3ncnc23)cc1
InChIInChI=1S/C27H28N8O/c1-16(2)33-13-22-10-21(33)14-34(22)20-6-4-19(5-7-20)32-25-26-30-15-31-35(26)24(12-28-25)17-3-8-23-18(9-17)11-29-27(23)36/h3-9,12,15-16,21-22H,10-11,13-14H2,1-2H3,(H,28,32)(H,29,36)/t21-,22-/m0/s1
InChIKeyCHBPBZFAVZPKLR-VXKWHMMOSA-N
XLogP3.45
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[8-[4-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[4-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[8-[4-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one (CID 67080561) is 5-[8-[4-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[8-[4-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[8-[4-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one is CC(C)N1C[C@@H]2C[C@H]1CN2c1ccc(Nc2ncc(-c3ccc4c(c3)CNC4=O)n3ncnc23)cc1.
What is the InChIKey of 5-[8-[4-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is CHBPBZFAVZPKLR-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H28N8O/c1-16(2)33-13-22-10-21(33)14-34(22)20-6-4-19(5-7-20)32-25-26-30-15-31-35(26)24(12-28-25)17-3-8-23-18(9-17)11-29-27(23)36/h3-9,12,15-16,21-22H,10-11,13-14H2,1-2H3,(H,28,32)(H,29,36)/t21-,22-/m0/s1.
What are the key properties of 5-[8-[4-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one?
5-[8-[4-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 480.58 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[4-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 67080561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).