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

C24H25N5O3S — CID 71547562

IUPAC5-[2-deuterio-4-(2-deuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[deuterio(methylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
SMILES[2H]c1cc(S(=O)(=O)C([2H])(C)C)ccc1-c1cnc(N)c(-c2cc(-c3ccc(C([2H])NC)cc3)no2)n1
InChIInChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)/i8D,13D,15D
InChIKeyJZCWLJDSIRUGIN-NJNSXDMESA-N
MW466.58 g/mol
LogP3.95
Rot. Bonds7

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

5-[2-deuterio-4-(2-deuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[deuterio(methylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine (PubChem CID 71547562) has the molecular formula C24H25N5O3S and a molecular weight of 466.58 g/mol. Its IUPAC name is 5-[2-deuterio-4-(2-deuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[deuterio(methylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine.

Molecular Properties

Compound Name5-[2-deuterio-4-(2-deuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[deuterio(methylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
PubChem CID71547562
Molecular FormulaC24H25N5O3S
Molecular Weight466.58 g/mol
Exact Mass466.19
IUPAC Name5-[2-deuterio-4-(2-deuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[deuterio(methylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
SMILES[2H]c1cc(S(=O)(=O)C([2H])(C)C)ccc1-c1cnc(N)c(-c2cc(-c3ccc(C([2H])NC)cc3)no2)n1
InChIInChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)/i8D,13D,15D
InChIKeyJZCWLJDSIRUGIN-NJNSXDMESA-N
XLogP3.95
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-deuterio-4-(2-deuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[deuterio(methylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?
The IUPAC name of 5-[2-deuterio-4-(2-deuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[deuterio(methylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine (CID 71547562) is 5-[2-deuterio-4-(2-deuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[deuterio(methylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine.
What is the SMILES notation for 5-[2-deuterio-4-(2-deuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[deuterio(methylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?
The canonical SMILES for 5-[2-deuterio-4-(2-deuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[deuterio(methylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine is [2H]c1cc(S(=O)(=O)C([2H])(C)C)ccc1-c1cnc(N)c(-c2cc(-c3ccc(C([2H])NC)cc3)no2)n1.
What is the InChIKey of 5-[2-deuterio-4-(2-deuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[deuterio(methylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?
The InChIKey is JZCWLJDSIRUGIN-NJNSXDMESA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)/i8D,13D,15D.
What are the key properties of 5-[2-deuterio-4-(2-deuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[deuterio(methylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?
5-[2-deuterio-4-(2-deuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[deuterio(methylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine has a molecular weight of 466.58 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-deuterio-4-(2-deuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[deuterio(methylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine is sourced from PubChem (CID 71547562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).