3-[4-deuterio-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine

C28H31N5O4S — CID 89492595

IUPAC3-[4-deuterio-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
SMILES[2H]c1c(-c2ccc(CNC3CCOCC3)cc2)noc1-c1nc(-c2ccc(S(=O)(=O)C(C)C)cc2)cnc1N
InChIInChI=1S/C28H31N5O4S/c1-18(2)38(34,35)23-9-7-21(8-10-23)25-17-31-28(29)27(32-25)26-15-24(33-37-26)20-5-3-19(4-6-20)16-30-22-11-13-36-14-12-22/h3-10,15,17-18,22,30H,11-14,16H2,1-2H3,(H2,29,31)/i15D
InChIKeyHAFHNTJKCXCNQK-RWFJLFJASA-N
MW534.66 g/mol
LogP4.50
Rot. Bonds8

About 3-[4-deuterio-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine

3-[4-deuterio-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (PubChem CID 89492595) has the molecular formula C28H31N5O4S and a molecular weight of 534.66 g/mol. Its IUPAC name is 3-[4-deuterio-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine.

Molecular Properties

Compound Name3-[4-deuterio-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
PubChem CID89492595
Molecular FormulaC28H31N5O4S
Molecular Weight534.66 g/mol
Exact Mass534.22
IUPAC Name3-[4-deuterio-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
SMILES[2H]c1c(-c2ccc(CNC3CCOCC3)cc2)noc1-c1nc(-c2ccc(S(=O)(=O)C(C)C)cc2)cnc1N
InChIInChI=1S/C28H31N5O4S/c1-18(2)38(34,35)23-9-7-21(8-10-23)25-17-31-28(29)27(32-25)26-15-24(33-37-26)20-5-3-19(4-6-20)16-30-22-11-13-36-14-12-22/h3-10,15,17-18,22,30H,11-14,16H2,1-2H3,(H2,29,31)/i15D
InChIKeyHAFHNTJKCXCNQK-RWFJLFJASA-N
XLogP4.50
TPSA133.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-deuterio-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-deuterio-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The IUPAC name of 3-[4-deuterio-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (CID 89492595) is 3-[4-deuterio-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine.
What is the SMILES notation for 3-[4-deuterio-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The canonical SMILES for 3-[4-deuterio-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine is [2H]c1c(-c2ccc(CNC3CCOCC3)cc2)noc1-c1nc(-c2ccc(S(=O)(=O)C(C)C)cc2)cnc1N.
What is the InChIKey of 3-[4-deuterio-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The InChIKey is HAFHNTJKCXCNQK-RWFJLFJASA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-18(2)38(34,35)23-9-7-21(8-10-23)25-17-31-28(29)27(32-25)26-15-24(33-37-26)20-5-3-19(4-6-20)16-30-22-11-13-36-14-12-22/h3-10,15,17-18,22,30H,11-14,16H2,1-2H3,(H2,29,31)/i15D.
What are the key properties of 3-[4-deuterio-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
3-[4-deuterio-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine has a molecular weight of 534.66 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-deuterio-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine is sourced from PubChem (CID 89492595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).