5-[4-(2-deuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine

C28H31N5O4S — CID 89492594

IUPAC5-[4-(2-deuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
SMILES[2H]C(C)(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CNC5CCOCC5)cc4)no3)n2)cc1
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)/i18D
InChIKeyHAFHNTJKCXCNQK-VAAKKRCDSA-N
MW534.66 g/mol
LogP4.50
Rot. Bonds8

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

5-[4-(2-deuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine (PubChem CID 89492594) has the molecular formula C28H31N5O4S and a molecular weight of 534.66 g/mol. Its IUPAC name is 5-[4-(2-deuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine.

Molecular Properties

Compound Name5-[4-(2-deuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
PubChem CID89492594
Molecular FormulaC28H31N5O4S
Molecular Weight534.66 g/mol
Exact Mass534.22
IUPAC Name5-[4-(2-deuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
SMILES[2H]C(C)(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CNC5CCOCC5)cc4)no3)n2)cc1
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)/i18D
InChIKeyHAFHNTJKCXCNQK-VAAKKRCDSA-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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-deuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?
The IUPAC name of 5-[4-(2-deuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine (CID 89492594) is 5-[4-(2-deuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine.
What is the SMILES notation for 5-[4-(2-deuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?
The canonical SMILES for 5-[4-(2-deuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine is [2H]C(C)(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CNC5CCOCC5)cc4)no3)n2)cc1.
What is the InChIKey of 5-[4-(2-deuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?
The InChIKey is HAFHNTJKCXCNQK-VAAKKRCDSA-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)/i18D.
What are the key properties of 5-[4-(2-deuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?
5-[4-(2-deuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]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 5-[4-(2-deuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine is sourced from PubChem (CID 89492594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).